3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one

C22H18ClNO2 — CID 5146329

IUPAC3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
SMILESCOc1ccc(Cl)cc1NC=CC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H18ClNO2/c1-26-22-12-11-19(23)15-20(22)24-14-13-21(25)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-15,24H,1H3
InChIKeyVTIHKTGNZZRSEY-UHFFFAOYSA-N
MW363.84 g/mol
LogP5.82
Rot. Bonds6

About 3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one

3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 5146329) has the molecular formula C22H18ClNO2 and a molecular weight of 363.84 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
PubChem CID5146329
Molecular FormulaC22H18ClNO2
Molecular Weight363.84 g/mol
Exact Mass363.10
IUPAC Name3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
SMILESCOc1ccc(Cl)cc1NC=CC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H18ClNO2/c1-26-22-12-11-19(23)15-20(22)24-14-13-21(25)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-15,24H,1H3
InChIKeyVTIHKTGNZZRSEY-UHFFFAOYSA-N
XLogP5.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.84
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 799151
methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
CID 103233655
(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 7285285
(E)-3-(5-chloro-2-methoxyanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210726
(E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one
CID 126182433
3-(5-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 799053
3-(2-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 758643
3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 154196778
3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 870858
(E)-3-(4-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6188155
(E)-3-(2-ethoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 39346530
(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 6106521

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one (CID 5146329) is 3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one is COc1ccc(Cl)cc1NC=CC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one?
The InChIKey is VTIHKTGNZZRSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO2/c1-26-22-12-11-19(23)15-20(22)24-14-13-21(25)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-15,24H,1H3.
What are the key properties of 3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one?
3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 363.84 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 5146329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).