N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide

C24H21ClN2O3 — CID 40621986

IUPACN-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
SMILESCOc1ccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C24H21ClN2O3/c1-16-5-3-4-6-21(16)23(28)27-22(15-17-7-9-18(25)10-8-17)24(29)26-19-11-13-20(30-2)14-12-19/h3-15H,1-2H3,(H,26,29)(H,27,28)/b22-15+
InChIKeyCLKDQOHIADPJKB-PXLXIMEGSA-N
MW420.90 g/mol
LogP5.07
Rot. Bonds6

About N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide

N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide (PubChem CID 40621986) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
PubChem CID40621986
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC NameN-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
SMILESCOc1ccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C24H21ClN2O3/c1-16-5-3-4-6-21(16)23(28)27-22(15-17-7-9-18(25)10-8-17)24(29)26-19-11-13-20(30-2)14-12-19/h3-15H,1-2H3,(H,26,29)(H,27,28)/b22-15+
InChIKeyCLKDQOHIADPJKB-PXLXIMEGSA-N
XLogP5.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.07
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-[(Z)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2280061
2-chloro-N-[(E)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6140838
2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6528938
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 889716
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
(E)-3-(4-chlorophenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate
CID 2190329
N-[1-(4-hydroxyphenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 3972655
2-methoxy-N-[(E)-3-(4-methoxyanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5341778
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
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386444

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide (CID 40621986) is N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide is COc1ccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2C)cc1.
What is the InChIKey of N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide?
The InChIKey is CLKDQOHIADPJKB-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-16-5-3-4-6-21(16)23(28)27-22(15-17-7-9-18(25)10-8-17)24(29)26-19-11-13-20(30-2)14-12-19/h3-15H,1-2H3,(H,26,29)(H,27,28)/b22-15+.
What are the key properties of N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide?
N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide has a molecular weight of 420.90 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide is sourced from PubChem (CID 40621986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).