2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid

C26H22ClNO5 — CID 22174552

IUPAC2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid
SMILESCc1ccccc1C(=O)c1ccc(Nc2ccccc2/C=C/CC(C(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C26H22ClNO5/c1-16-7-2-4-10-19(16)24(29)20-14-13-18(15-22(20)27)28-23-12-5-3-8-17(23)9-6-11-21(25(30)31)26(32)33/h2-10,12-15,21,28H,11H2,1H3,(H,30,31)(H,32,33)/b9-6+
InChIKeyYVQLWWAQPIRSPM-RMKNXTFCSA-N
MW463.92 g/mol
LogP5.81
Rot. Bonds9

About 2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid

2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid (PubChem CID 22174552) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is 2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid.

Molecular Properties

Compound Name2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid
PubChem CID22174552
Molecular FormulaC26H22ClNO5
Molecular Weight463.92 g/mol
Exact Mass463.12
IUPAC Name2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid
SMILESCc1ccccc1C(=O)c1ccc(Nc2ccccc2/C=C/CC(C(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C26H22ClNO5/c1-16-7-2-4-10-19(16)24(29)20-14-13-18(15-22(20)27)28-23-12-5-3-8-17(23)9-6-11-21(25(30)31)26(32)33/h2-10,12-15,21,28H,11H2,1H3,(H,30,31)(H,32,33)/b9-6+
InChIKeyYVQLWWAQPIRSPM-RMKNXTFCSA-N
XLogP5.81
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-2-methylsulfonylpent-4-enoate
CID 90729834
2-[2-acetyloxyethyl-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]amino]ethyl acetate
CID 10230936
[2-chloro-4-[2-(difluoromethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174560
[4-(4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 10201018
ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate
CID 10178711
[2-chloro-4-(3-phenylanilino)phenyl]-(2-methylphenyl)methanone
CID 10111445
[2-chloro-4-[2-(1-hydroxypropoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174459
[4-(2-amino-5-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 22480519
1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea
CID 12992830
[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 10294143
[2-chloro-4-[2-[2-(2-hydroxyethoxy)ethoxymethyl]anilino]phenyl]-(2-methylphenyl)methanone
CID 10203602
[2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone
CID 11349130

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid?
The IUPAC name of 2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid (CID 22174552) is 2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid.
What is the SMILES notation for 2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid?
The canonical SMILES for 2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid is Cc1ccccc1C(=O)c1ccc(Nc2ccccc2/C=C/CC(C(=O)O)C(=O)O)cc1Cl.
What is the InChIKey of 2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid?
The InChIKey is YVQLWWAQPIRSPM-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H22ClNO5/c1-16-7-2-4-10-19(16)24(29)20-14-13-18(15-22(20)27)28-23-12-5-3-8-17(23)9-6-11-21(25(30)31)26(32)33/h2-10,12-15,21,28H,11H2,1H3,(H,30,31)(H,32,33)/b9-6+.
What are the key properties of 2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid?
2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid has a molecular weight of 463.92 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid is sourced from PubChem (CID 22174552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).