4-chloro-2-[[(Z)-3-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxoprop-1-enyl]amino]benzoic acid

C24H17ClFN5O3 — CID 27055961

IUPAC4-chloro-2-[[(Z)-3-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCc1ccc(-n2nnnc2/C(=C/Nc2cc(Cl)ccc2C(=O)O)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H17ClFN5O3/c1-14-2-9-18(10-3-14)31-23(28-29-30-31)20(22(32)15-4-7-17(26)8-5-15)13-27-21-12-16(25)6-11-19(21)24(33)34/h2-13,27H,1H3,(H,33,34)/b20-13+
InChIKeyJJTSUTRBTFQWSG-DEDYPNTBSA-N
MW477.88 g/mol
LogP4.80
Rot. Bonds7

About 4-chloro-2-[[(Z)-3-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxoprop-1-enyl]amino]benzoic acid

4-chloro-2-[[(Z)-3-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxoprop-1-enyl]amino]benzoic acid (PubChem CID 27055961) has the molecular formula C24H17ClFN5O3 and a molecular weight of 477.88 g/mol. Its IUPAC name is 4-chloro-2-[[(Z)-3-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxoprop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[(Z)-3-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxoprop-1-enyl]amino]benzoic acid
PubChem CID27055961
Molecular FormulaC24H17ClFN5O3
Molecular Weight477.88 g/mol
Exact Mass477.10
IUPAC Name4-chloro-2-[[(Z)-3-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCc1ccc(-n2nnnc2/C(=C/Nc2cc(Cl)ccc2C(=O)O)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H17ClFN5O3/c1-14-2-9-18(10-3-14)31-23(28-29-30-31)20(22(32)15-4-7-17(26)8-5-15)13-27-21-12-16(25)6-11-19(21)24(33)34/h2-13,27H,1H3,(H,33,34)/b20-13+
InChIKeyJJTSUTRBTFQWSG-DEDYPNTBSA-N
XLogP4.80
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.88
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(Z)-3-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxoprop-1-enyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[(Z)-3-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxoprop-1-enyl]amino]benzoic acid (CID 27055961) is 4-chloro-2-[[(Z)-3-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxoprop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[(Z)-3-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxoprop-1-enyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[(Z)-3-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxoprop-1-enyl]amino]benzoic acid is Cc1ccc(-n2nnnc2/C(=C/Nc2cc(Cl)ccc2C(=O)O)C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-chloro-2-[[(Z)-3-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxoprop-1-enyl]amino]benzoic acid?
The InChIKey is JJTSUTRBTFQWSG-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H17ClFN5O3/c1-14-2-9-18(10-3-14)31-23(28-29-30-31)20(22(32)15-4-7-17(26)8-5-15)13-27-21-12-16(25)6-11-19(21)24(33)34/h2-13,27H,1H3,(H,33,34)/b20-13+.
What are the key properties of 4-chloro-2-[[(Z)-3-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxoprop-1-enyl]amino]benzoic acid?
4-chloro-2-[[(Z)-3-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxoprop-1-enyl]amino]benzoic acid has a molecular weight of 477.88 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(Z)-3-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]-3-oxoprop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 27055961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).