4-chloro-2-[[(Z)-3-(2-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)prop-1-enyl]amino]benzoic acid

C24H18ClN5O3 — CID 27088532

IUPAC4-chloro-2-[[(Z)-3-(2-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)prop-1-enyl]amino]benzoic acid
SMILESCc1ccccc1C(=O)/C(=C\Nc1cc(Cl)ccc1C(=O)O)c1nnnn1-c1ccccc1
InChIInChI=1S/C24H18ClN5O3/c1-15-7-5-6-10-18(15)22(31)20(14-26-21-13-16(25)11-12-19(21)24(32)33)23-27-28-29-30(23)17-8-3-2-4-9-17/h2-14,26H,1H3,(H,32,33)/b20-14+
InChIKeyQNJIYFQVWHDKQK-XSFVSMFZSA-N
MW459.89 g/mol
LogP4.66
Rot. Bonds7

About 4-chloro-2-[[(Z)-3-(2-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)prop-1-enyl]amino]benzoic acid

4-chloro-2-[[(Z)-3-(2-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)prop-1-enyl]amino]benzoic acid (PubChem CID 27088532) has the molecular formula C24H18ClN5O3 and a molecular weight of 459.89 g/mol. Its IUPAC name is 4-chloro-2-[[(Z)-3-(2-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)prop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[(Z)-3-(2-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)prop-1-enyl]amino]benzoic acid
PubChem CID27088532
Molecular FormulaC24H18ClN5O3
Molecular Weight459.89 g/mol
Exact Mass459.11
IUPAC Name4-chloro-2-[[(Z)-3-(2-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)prop-1-enyl]amino]benzoic acid
SMILESCc1ccccc1C(=O)/C(=C\Nc1cc(Cl)ccc1C(=O)O)c1nnnn1-c1ccccc1
InChIInChI=1S/C24H18ClN5O3/c1-15-7-5-6-10-18(15)22(31)20(14-26-21-13-16(25)11-12-19(21)24(32)33)23-27-28-29-30(23)17-8-3-2-4-9-17/h2-14,26H,1H3,(H,32,33)/b20-14+
InChIKeyQNJIYFQVWHDKQK-XSFVSMFZSA-N
XLogP4.66
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 54.66
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-(2-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)prop-1-enyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[(Z)-3-(2-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)prop-1-enyl]amino]benzoic acid (CID 27088532) is 4-chloro-2-[[(Z)-3-(2-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)prop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[(Z)-3-(2-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)prop-1-enyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[(Z)-3-(2-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)prop-1-enyl]amino]benzoic acid is Cc1ccccc1C(=O)/C(=C\Nc1cc(Cl)ccc1C(=O)O)c1nnnn1-c1ccccc1.
What is the InChIKey of 4-chloro-2-[[(Z)-3-(2-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)prop-1-enyl]amino]benzoic acid?
The InChIKey is QNJIYFQVWHDKQK-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H18ClN5O3/c1-15-7-5-6-10-18(15)22(31)20(14-26-21-13-16(25)11-12-19(21)24(32)33)23-27-28-29-30(23)17-8-3-2-4-9-17/h2-14,26H,1H3,(H,32,33)/b20-14+.
What are the key properties of 4-chloro-2-[[(Z)-3-(2-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)prop-1-enyl]amino]benzoic acid?
4-chloro-2-[[(Z)-3-(2-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)prop-1-enyl]amino]benzoic acid has a molecular weight of 459.89 g/mol, XLogP of 4.66, 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-(2-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)prop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 27088532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).