N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C24H21ClN2O3 — CID 6371335

IUPACN-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21ClN2O3/c1-2-30-21-14-8-17(9-15-21)16-22(27-23(28)18-6-4-3-5-7-18)24(29)26-20-12-10-19(25)11-13-20/h3-16H,2H2,1H3,(H,26,29)(H,27,28)/b22-16+
InChIKeyUDDITICISCNMDJ-CJLVFECKSA-N
MW420.90 g/mol
LogP5.15
Rot. Bonds7

About N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6371335) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID6371335
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC NameN-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21ClN2O3/c1-2-30-21-14-8-17(9-15-21)16-22(27-23(28)18-6-4-3-5-7-18)24(29)26-20-12-10-19(25)11-13-20/h3-16H,2H2,1H3,(H,26,29)(H,27,28)/b22-16+
InChIKeyUDDITICISCNMDJ-CJLVFECKSA-N
XLogP5.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.15
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

N-[3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4300653
N-[3-(4-ethoxyanilino)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5167576
N-[3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3735043
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 22783460
N-[(Z)-3-(4-chloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2193641
N-[(Z)-1-(4-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 53329743
N-[(Z)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22193496
N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187251
N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383547
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187346
N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 6385443

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 6371335) is N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is UDDITICISCNMDJ-CJLVFECKSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-2-30-21-14-8-17(9-15-21)16-22(27-23(28)18-6-4-3-5-7-18)24(29)26-20-12-10-19(25)11-13-20/h3-16H,2H2,1H3,(H,26,29)(H,27,28)/b22-16+.
What are the key properties of N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 420.90 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6371335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).