(E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid

C17H14ClNO3 — CID 91688659

IUPAC(E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid
SMILESCc1ccccc1C(=O)Nc1cc(/C=C/C(=O)O)ccc1Cl
InChIInChI=1S/C17H14ClNO3/c1-11-4-2-3-5-13(11)17(22)19-15-10-12(6-8-14(15)18)7-9-16(20)21/h2-10H,1H3,(H,19,22)(H,20,21)/b9-7+
InChIKeyNGVSFXZZKBOVSL-VQHVLOKHSA-N
MW315.76 g/mol
LogP4.00
Rot. Bonds4

About (E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid (PubChem CID 91688659) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid
PubChem CID91688659
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name(E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid
SMILESCc1ccccc1C(=O)Nc1cc(/C=C/C(=O)O)ccc1Cl
InChIInChI=1S/C17H14ClNO3/c1-11-4-2-3-5-13(11)17(22)19-15-10-12(6-8-14(15)18)7-9-16(20)21/h2-10H,1H3,(H,19,22)(H,20,21)/b9-7+
InChIKeyNGVSFXZZKBOVSL-VQHVLOKHSA-N
XLogP4.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid
CID 15945854
N-(5-amino-2-chlorophenyl)-2-methylbenzamide
CID 28866784
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
(E)-3-[4-chloro-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 91688629
3-[4-methyl-3-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907525
N-(2-chloro-4-methylphenyl)-2-methylbenzamide
CID 2540447
N-(2-chloro-4-hydroxyphenyl)-2-methylbenzamide
CID 64787154
3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 79807899
N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-2-methylbenzohydrazide
CID 9220813
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
N-(7-chloro-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-2-methylbenzamide
CID 46249057
N-(2-chloro-5-morpholin-4-ylphenyl)-2-methylbenzamide
CID 110362732

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid (CID 91688659) is (E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid is Cc1ccccc1C(=O)Nc1cc(/C=C/C(=O)O)ccc1Cl.
What is the InChIKey of (E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is NGVSFXZZKBOVSL-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-11-4-2-3-5-13(11)17(22)19-15-10-12(6-8-14(15)18)7-9-16(20)21/h2-10H,1H3,(H,19,22)(H,20,21)/b9-7+.
What are the key properties of (E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 315.76 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 91688659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).