6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one

C19H14ClNO2 — CID 171935666

IUPAC6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
SMILESCc1ccc(C(=O)/C=C/c2cc3cc(Cl)ccc3[nH]c2=O)cc1
InChIInChI=1S/C19H14ClNO2/c1-12-2-4-13(5-3-12)18(22)9-6-14-10-15-11-16(20)7-8-17(15)21-19(14)23/h2-11H,1H3,(H,21,23)/b9-6+
InChIKeyZGIQKWUCILARQG-RMKNXTFCSA-N
MW323.78 g/mol
LogP4.39
Rot. Bonds3

About 6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one

6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one (PubChem CID 171935666) has the molecular formula C19H14ClNO2 and a molecular weight of 323.78 g/mol. Its IUPAC name is 6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
PubChem CID171935666
Molecular FormulaC19H14ClNO2
Molecular Weight323.78 g/mol
Exact Mass323.07
IUPAC Name6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
SMILESCc1ccc(C(=O)/C=C/c2cc3cc(Cl)ccc3[nH]c2=O)cc1
InChIInChI=1S/C19H14ClNO2/c1-12-2-4-13(5-3-12)18(22)9-6-14-10-15-11-16(20)7-8-17(15)21-19(14)23/h2-11H,1H3,(H,21,23)/b9-6+
InChIKeyZGIQKWUCILARQG-RMKNXTFCSA-N
XLogP4.39
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44632190
6-chloro-3-(4-methylphenyl)-1H-quinolin-2-one
CID 166443744
(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 138963100
3-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 34904119
1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one
CID 91586373
(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 46192582
3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 78574149

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one (CID 171935666) is 6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one is Cc1ccc(C(=O)/C=C/c2cc3cc(Cl)ccc3[nH]c2=O)cc1.
What is the InChIKey of 6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one?
The InChIKey is ZGIQKWUCILARQG-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H14ClNO2/c1-12-2-4-13(5-3-12)18(22)9-6-14-10-15-11-16(20)7-8-17(15)21-19(14)23/h2-11H,1H3,(H,21,23)/b9-6+.
What are the key properties of 6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one?
6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one has a molecular weight of 323.78 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one is sourced from PubChem (CID 171935666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).