(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one

C23H18ClNO3 — CID 7285285

IUPAC(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C\Nc2cc(Cl)ccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H18ClNO3/c1-28-19-10-7-16(8-11-19)22(26)13-14-25-21-15-18(24)9-12-20(21)23(27)17-5-3-2-4-6-17/h2-15,25H,1H3/b14-13-
InChIKeyZEWJTJQLKIQUOB-YPKPFQOOSA-N
MW391.85 g/mol
LogP5.39
Rot. Bonds7

About (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one

(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 7285285) has the molecular formula C23H18ClNO3 and a molecular weight of 391.85 g/mol. Its IUPAC name is (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID7285285
Molecular FormulaC23H18ClNO3
Molecular Weight391.85 g/mol
Exact Mass391.10
IUPAC Name(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C\Nc2cc(Cl)ccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H18ClNO3/c1-28-19-10-7-16(8-11-19)22(26)13-14-25-21-15-18(24)9-12-20(21)23(27)17-5-3-2-4-6-17/h2-15,25H,1H3/b14-13-
InChIKeyZEWJTJQLKIQUOB-YPKPFQOOSA-N
XLogP5.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.85
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 6106521
3-(5-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 799053
(E)-3-(4-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6188155
3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 870858
3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 5146329
(E)-3-(2-chloro-5-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013706
(E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858582
methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 101360662
3-(2-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 758643
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 818487
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
1-(4-methoxyphenyl)-3-(methylamino)prop-2-en-1-one
CID 135086544

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 7285285) is (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C\Nc2cc(Cl)ccc2C(=O)c2ccccc2)cc1.
What is the InChIKey of (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is ZEWJTJQLKIQUOB-YPKPFQOOSA-N. The full InChI is InChI=1S/C23H18ClNO3/c1-28-19-10-7-16(8-11-19)22(26)13-14-25-21-15-18(24)9-12-20(21)23(27)17-5-3-2-4-6-17/h2-15,25H,1H3/b14-13-.
What are the key properties of (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one?
(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 391.85 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 7285285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).