4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate

C75H70Cl6F3N7O11 — CID 157057614

About 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate

4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 157057614) has the molecular formula C75H70Cl6F3N7O11 and a molecular weight of 1515.13 g/mol. Its IUPAC name is 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 157057614
• Molecular Formula: C75H70Cl6F3N7O11
• Molecular Weight: 1515.13 g/mol
• Exact Mass: 1511.32
• IUPAC Name: 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
• SMILES: C/C(=C\c1ccc(Cl)cc1)[N+](=O)[O-].CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1.Cc1c(C(F)(F)F)[nH]c(C(=O)N2CCOCC2)c1-c1ccc(Cl)cc1.Cc1c[nH]c(C(=O)N2CCOCC2)c1-c1ccc(Cl)cc1.Cc1c[nH]c(C(=O)O)c1-c1ccc(Cl)cc1.O=Cc1ccc(Cl)cc1
• InChI: InChI=1S/C17H16ClF3N2O2.C16H17ClN2O2.C14H14ClNO2.C12H10ClNO2.C9H8ClNO2.C7H5ClO/c1-10-13(11-2-4-12(18)5-3-11)14(22-15(10)17(19,20)21)16(24)23-6-8-25-9-7-23;1-11-10-18-15(16(20)19-6-8-21-9-7-19)14(11)12-2-4-13(17)5-3-12;1-3-18-14(17)13-12(9(2)8-16-13)10-4-6-11(15)7-5-10;1-7-6-14-11(12(15)16)10(7)8-2-4-9(13)5-3-8;1-7(11(12)13)6-8-2-4-9(10)5-3-8;8-7-3-1-6(5-9)2-4-7/h2-5,22H,6-9H2,1H3;2-5,10,18H,6-9H2,1H3;4-8,16H,3H2,1-2H3;2-6,14H,1H3,(H,15,16);2-6H,1H3;1-5H/b;;;;7-6+
• InChIKey: AAYCOXCCWQNUSR-VGOSCEQJSA-N
• XLogP: 19.54
• TPSA: 246.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1515.13
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (CID 157057614) is 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is C/C(=C\c1ccc(Cl)cc1)[N+](=O)[O-].CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1.Cc1c(C(F)(F)F)[nH]c(C(=O)N2CCOCC2)c1-c1ccc(Cl)cc1.Cc1c[nH]c(C(=O)N2CCOCC2)c1-c1ccc(Cl)cc1.Cc1c[nH]c(C(=O)O)c1-c1ccc(Cl)cc1.O=Cc1ccc(Cl)cc1.

What is the InChIKey of 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is AAYCOXCCWQNUSR-VGOSCEQJSA-N. The full InChI is InChI=1S/C17H16ClF3N2O2.C16H17ClN2O2.C14H14ClNO2.C12H10ClNO2.C9H8ClNO2.C7H5ClO/c1-10-13(11-2-4-12(18)5-3-11)14(22-15(10)17(19,20)21)16(24)23-6-8-25-9-7-23;1-11-10-18-15(16(20)19-6-8-21-9-7-19)14(11)12-2-4-13(17)5-3-12;1-3-18-14(17)13-12(9(2)8-16-13)10-4-6-11(15)7-5-10;1-7-6-14-11(12(15)16)10(7)8-2-4-9(13)5-3-8;1-7(11(12)13)6-8-2-4-9(10)5-3-8;8-7-3-1-6(5-9)2-4-7/h2-5,22H,6-9H2,1H3;2-5,10,18H,6-9H2,1H3;4-8,16H,3H2,1-2H3;2-6,14H,1H3,(H,15,16);2-6H,1H3;1-5H/b;;;;7-6+;.

What are the key properties of 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?

4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 1515.13 g/mol, XLogP of 19.54, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 157057614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).