2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide

C23H18ClFN2O3 — CID 6528938

IUPAC2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C23H18ClFN2O3/c1-30-18-12-10-17(11-13-18)26-23(29)21(14-15-6-8-16(25)9-7-15)27-22(28)19-4-2-3-5-20(19)24/h2-14H,1H3,(H,26,29)(H,27,28)/b21-14-
InChIKeyHWGFKQFETJFFAP-STZFKDTASA-N
MW424.86 g/mol
LogP4.90
Rot. Bonds6

About 2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide

2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6528938) has the molecular formula C23H18ClFN2O3 and a molecular weight of 424.86 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID6528938
Molecular FormulaC23H18ClFN2O3
Molecular Weight424.86 g/mol
Exact Mass424.10
IUPAC Name2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C23H18ClFN2O3/c1-30-18-12-10-17(11-13-18)26-23(29)21(14-15-6-8-16(25)9-7-15)27-22(28)19-4-2-3-5-20(19)24/h2-14H,1H3,(H,26,29)(H,27,28)/b21-14-
InChIKeyHWGFKQFETJFFAP-STZFKDTASA-N
XLogP4.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.90
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-chloro-N-[(E)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6140838
2-chloro-N-[(Z)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2280061
N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 40621986
methyl 3-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2270579
methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1367571
2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 2878599
N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 5078924
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 2896836
methyl 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 98446664
2-methoxy-N-[(E)-3-(4-methoxyanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5341778
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 1352143

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide (CID 6528938) is 2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is HWGFKQFETJFFAP-STZFKDTASA-N. The full InChI is InChI=1S/C23H18ClFN2O3/c1-30-18-12-10-17(11-13-18)26-23(29)21(14-15-6-8-16(25)9-7-15)27-22(28)19-4-2-3-5-20(19)24/h2-14H,1H3,(H,26,29)(H,27,28)/b21-14-.
What are the key properties of 2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide?
2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 424.86 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6528938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).