1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal

C156H120Cl3F18N13O22 — CID 157494550

About 1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal

1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal (PubChem CID 157494550) has the molecular formula C156H120Cl3F18N13O22 and a molecular weight of 2977.07 g/mol. Its IUPAC name is 1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal.

Molecular Properties

• Compound Name: 1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal
• PubChem CID: 157494550
• Molecular Formula: C156H120Cl3F18N13O22
• Molecular Weight: 2977.07 g/mol
• Exact Mass: 2973.74
• IUPAC Name: 1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal
• SMILES: C(=C/c1cccc2[nH]ccc12)\c1ccn[nH]1.C(=C/c1cccc2c1OCO2)\c1ccn[nH]1.COC(=O)c1ccccc1/C=C/C=O.COC(=O)c1ccccc1/C=C/c1ccn[nH]1.COC(=O)c1ccccc1C=O.FC(F)(F)c1ccc(/C=C/c2ccn[nH]2)c(Cl)c1.FC(F)(F)c1ccccc1/C=C/c1ccn[nH]1.O=C/C=C/c1ccc(C(F)(F)F)cc1Cl.O=C/C=C/c1cccc2[nH]ccc12.O=C/C=C/c1cccc2c1OCO2.O=C/C=C/c1ccccc1C(F)(F)F.O=Cc1ccc(C(F)(F)F)cc1Cl.O=Cc1cccc2[nH]ccc12.O=Cc1cccc2c1OCO2.O=Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H11N3.C13H12N2O2.C12H8ClF3N2.C12H9F3N2.C12H10N2O2.C11H9NO.C11H10O3.C10H6ClF3O.C10H7F3O.C10H8O3.C9H7NO.C9H8O3.C8H4ClF3O.C8H5F3O.C8H6O3/c1-2-10(4-5-11-6-9-15-16-11)12-7-8-14-13(12)3-1;1-17-13(16)12-5-3-2-4-10(12)6-7-11-8-9-14-15-11;13-11-7-9(12(14,15)16)3-1-8(11)2-4-10-5-6-17-18-10;13-12(14,15)11-4-2-1-3-9(11)5-6-10-7-8-16-17-10;1-2-9(4-5-10-6-7-13-14-10)12-11(3-1)15-8-16-12;13-8-2-4-9-3-1-5-11-10(9)6-7-12-11;1-14-11(13)10-7-3-2-5-9(10)6-4-8-12;11-9-6-8(10(12,13)14)4-3-7(9)2-1-5-15;11-10(12,13)9-6-2-1-4-8(9)5-3-7-14;11-6-2-4-8-3-1-5-9-10(8)13-7-12-9;11-6-7-2-1-3-9-8(7)4-5-10-9;1-12-9(11)8-5-3-2-4-7(8)6-10;9-7-3-6(8(10,11)12)2-1-5(7)4-13;9-8(10,11)7-4-2-1-3-6(7)5-12;9-4-6-2-1-3-7-8(6)11-5-10-7/h1-9,14H,(H,15,16);2-9H,1H3,(H,14,15);1-7H,(H,17,18);1-8H,(H,16,17);1-7H,8H2,(H,13,14);1-8,12H;2-8H,1H3;1-6H;1-7H;1-6H,7H2;1-6,10H;2-6H,1H3;1-4H;1-5H;1-4H,5H2/b5-4+;7-6+;4-2+;6-5+;5-4+;4-2+;6-4+;2-1+;5-3+;4-2+
• InChIKey: BXRBAWFITKYTJZ-NNEHDHGUSA-N
• XLogP: 37.95
• TPSA: 495.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2977.07
LogP ≤ 5	37.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal?

The IUPAC name of 1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal (CID 157494550) is 1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal.

What is the SMILES notation for 1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal?

The canonical SMILES for 1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal is C(=C/c1cccc2[nH]ccc12)\c1ccn[nH]1.C(=C/c1cccc2c1OCO2)\c1ccn[nH]1.COC(=O)c1ccccc1/C=C/C=O.COC(=O)c1ccccc1/C=C/c1ccn[nH]1.COC(=O)c1ccccc1C=O.FC(F)(F)c1ccc(/C=C/c2ccn[nH]2)c(Cl)c1.FC(F)(F)c1ccccc1/C=C/c1ccn[nH]1.O=C/C=C/c1ccc(C(F)(F)F)cc1Cl.O=C/C=C/c1cccc2[nH]ccc12.O=C/C=C/c1cccc2c1OCO2.O=C/C=C/c1ccccc1C(F)(F)F.O=Cc1ccc(C(F)(F)F)cc1Cl.O=Cc1cccc2[nH]ccc12.O=Cc1cccc2c1OCO2.O=Cc1ccccc1C(F)(F)F.

What is the InChIKey of 1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal?

The InChIKey is BXRBAWFITKYTJZ-NNEHDHGUSA-N. The full InChI is InChI=1S/C13H11N3.C13H12N2O2.C12H8ClF3N2.C12H9F3N2.C12H10N2O2.C11H9NO.C11H10O3.C10H6ClF3O.C10H7F3O.C10H8O3.C9H7NO.C9H8O3.C8H4ClF3O.C8H5F3O.C8H6O3/c1-2-10(4-5-11-6-9-15-16-11)12-7-8-14-13(12)3-1;1-17-13(16)12-5-3-2-4-10(12)6-7-11-8-9-14-15-11;13-11-7-9(12(14,15)16)3-1-8(11)2-4-10-5-6-17-18-10;13-12(14,15)11-4-2-1-3-9(11)5-6-10-7-8-16-17-10;1-2-9(4-5-10-6-7-13-14-10)12-11(3-1)15-8-16-12;13-8-2-4-9-3-1-5-11-10(9)6-7-12-11;1-14-11(13)10-7-3-2-5-9(10)6-4-8-12;11-9-6-8(10(12,13)14)4-3-7(9)2-1-5-15;11-10(12,13)9-6-2-1-4-8(9)5-3-7-14;11-6-2-4-8-3-1-5-9-10(8)13-7-12-9;11-6-7-2-1-3-9-8(7)4-5-10-9;1-12-9(11)8-5-3-2-4-7(8)6-10;9-7-3-6(8(10,11)12)2-1-5(7)4-13;9-8(10,11)7-4-2-1-3-6(7)5-12;9-4-6-2-1-3-7-8(6)11-5-10-7/h1-9,14H,(H,15,16);2-9H,1H3,(H,14,15);1-7H,(H,17,18);1-8H,(H,16,17);1-7H,8H2,(H,13,14);1-8,12H;2-8H,1H3;1-6H;1-7H;1-6H,7H2;1-6,10H;2-6H,1H3;1-4H;1-5H;1-4H,5H2/b5-4+;7-6+;4-2+;6-5+;5-4+;4-2+;6-4+;2-1+;5-3+;4-2+;;;;;.

What are the key properties of 1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal?

1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal has a molecular weight of 2977.07 g/mol, XLogP of 37.95, 28 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal is sourced from PubChem (CID 157494550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).