(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid

C16H12Cl2F2N2O2 — CID 146291642

IUPAC(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid
SMILESO=C(O)/C(F)=C1/c2c(cnn2Cc2ccc(Cl)cc2Cl)CCC1F
InChIInChI=1S/C16H12Cl2F2N2O2/c17-10-3-1-9(11(18)5-10)7-22-15-8(6-21-22)2-4-12(19)13(15)14(20)16(23)24/h1,3,5-6,12H,2,4,7H2,(H,23,24)/b14-13-
InChIKeyLPAOSXUJERUEMI-YPKPFQOOSA-N
MW373.19 g/mol
LogP4.29
Rot. Bonds3

About (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid

(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid (PubChem CID 146291642) has the molecular formula C16H12Cl2F2N2O2 and a molecular weight of 373.19 g/mol. Its IUPAC name is (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid.

Molecular Properties

Compound Name(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid
PubChem CID146291642
Molecular FormulaC16H12Cl2F2N2O2
Molecular Weight373.19 g/mol
Exact Mass372.02
IUPAC Name(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid
SMILESO=C(O)/C(F)=C1/c2c(cnn2Cc2ccc(Cl)cc2Cl)CCC1F
InChIInChI=1S/C16H12Cl2F2N2O2/c17-10-3-1-9(11(18)5-10)7-22-15-8(6-21-22)2-4-12(19)13(15)14(20)16(23)24/h1,3,5-6,12H,2,4,7H2,(H,23,24)/b14-13-
InChIKeyLPAOSXUJERUEMI-YPKPFQOOSA-N
XLogP4.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 11509126
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CID 11509892
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CID 11537879
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CID 11597136
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CID 11718211
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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid?
The IUPAC name of (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid (CID 146291642) is (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid.
What is the SMILES notation for (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid?
The canonical SMILES for (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid is O=C(O)/C(F)=C1/c2c(cnn2Cc2ccc(Cl)cc2Cl)CCC1F.
What is the InChIKey of (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid?
The InChIKey is LPAOSXUJERUEMI-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H12Cl2F2N2O2/c17-10-3-1-9(11(18)5-10)7-22-15-8(6-21-22)2-4-12(19)13(15)14(20)16(23)24/h1,3,5-6,12H,2,4,7H2,(H,23,24)/b14-13-.
What are the key properties of (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid?
(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid has a molecular weight of 373.19 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid is sourced from PubChem (CID 146291642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).