N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide

C25H22ClNO4 — CID 1182771

IUPACN-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2cccc(C(C)=O)c2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO4/c1-17(28)20-4-3-5-22(15-20)27-25(29)13-9-18-8-12-23(24(14-18)30-2)31-16-19-6-10-21(26)11-7-19/h3-15H,16H2,1-2H3,(H,27,29)
InChIKeyZLLSFVKPONYAEU-UHFFFAOYSA-N
MW435.91 g/mol
LogP5.78
Rot. Bonds8

About N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide

N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide (PubChem CID 1182771) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
PubChem CID1182771
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC NameN-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2cccc(C(C)=O)c2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO4/c1-17(28)20-4-3-5-22(15-20)27-25(29)13-9-18-8-12-23(24(14-18)30-2)31-16-19-6-10-21(26)11-7-19/h3-15H,16H2,1-2H3,(H,27,29)
InChIKeyZLLSFVKPONYAEU-UHFFFAOYSA-N
XLogP5.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 4283730
(E)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 17171618
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2788733
dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate
CID 4692182
3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid
CID 108753921
methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate
CID 4691963
N-(3-chlorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 3477452
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188948
(4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 19185071
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 91685134
N-(4-acetamidophenyl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3454977
N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230619

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide (CID 1182771) is N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide is COc1cc(C=CC(=O)Nc2cccc(C(C)=O)c2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide?
The InChIKey is ZLLSFVKPONYAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO4/c1-17(28)20-4-3-5-22(15-20)27-25(29)13-9-18-8-12-23(24(14-18)30-2)31-16-19-6-10-21(26)11-7-19/h3-15H,16H2,1-2H3,(H,27,29).
What are the key properties of N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide?
N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 435.91 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 1182771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).