2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid

C17H14ClNO4 — CID 156597695

IUPAC2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(/C=C(\Cl)C(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H14ClNO4/c1-23-12-8-6-11(7-9-12)10-14(18)16(20)19-15-5-3-2-4-13(15)17(21)22/h2-10H,1H3,(H,19,20)(H,21,22)/b14-10-
InChIKeyFJEKPYUVOTZVKW-UVTDQMKNSA-N
MW331.76 g/mol
LogP3.61
Rot. Bonds5

About 2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid

2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 156597695) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID156597695
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(/C=C(\Cl)C(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H14ClNO4/c1-23-12-8-6-11(7-9-12)10-14(18)16(20)19-15-5-3-2-4-13(15)17(21)22/h2-10H,1H3,(H,19,20)(H,21,22)/b14-10-
InChIKeyFJEKPYUVOTZVKW-UVTDQMKNSA-N
XLogP3.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxybenzoyl)amino]benzoic acid
CID 721421
2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4772753
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6210684
N-(2-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 2912906
ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate
CID 1316307
2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292276
(Z)-2-chloro-N-[5-[[(E)-2-chloro-3-phenylprop-2-enoyl]amino]naphthalen-1-yl]-3-phenylprop-2-enamide
CID 19648563
N,N-diethyl-2-[[3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzamide
CID 71951855
2-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43322114
2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 25304573
2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid
CID 139795518
2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
CID 146171757

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 156597695) is 2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is COc1ccc(/C=C(\Cl)C(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is FJEKPYUVOTZVKW-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-23-12-8-6-11(7-9-12)10-14(18)16(20)19-15-5-3-2-4-13(15)17(21)22/h2-10H,1H3,(H,19,20)(H,21,22)/b14-10-.
What are the key properties of 2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 331.76 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 156597695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).