6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one

C19H13Cl2NO2 — CID 5376224

IUPAC6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(Cl)cc2c(=O)c1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C19H13Cl2NO2/c1-11-18(17(23)9-4-12-2-5-13(20)6-3-12)19(24)15-10-14(21)7-8-16(15)22-11/h2-10H,1H3,(H,22,24)/b9-4+
InChIKeyWJNZJBZNUDDBPL-RUDMXATFSA-N
MW358.22 g/mol
LogP5.04
Rot. Bonds3

About 6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one

6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one (PubChem CID 5376224) has the molecular formula C19H13Cl2NO2 and a molecular weight of 358.22 g/mol. Its IUPAC name is 6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one
PubChem CID5376224
Molecular FormulaC19H13Cl2NO2
Molecular Weight358.22 g/mol
Exact Mass357.03
IUPAC Name6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(Cl)cc2c(=O)c1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C19H13Cl2NO2/c1-11-18(17(23)9-4-12-2-5-13(20)6-3-12)19(24)15-10-14(21)7-8-16(15)22-11/h2-10H,1H3,(H,22,24)/b9-4+
InChIKeyWJNZJBZNUDDBPL-RUDMXATFSA-N
XLogP5.04
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.22
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one?
The IUPAC name of 6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one (CID 5376224) is 6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one is Cc1[nH]c2ccc(Cl)cc2c(=O)c1C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one?
The InChIKey is WJNZJBZNUDDBPL-RUDMXATFSA-N. The full InChI is InChI=1S/C19H13Cl2NO2/c1-11-18(17(23)9-4-12-2-5-13(20)6-3-12)19(24)15-10-14(21)7-8-16(15)22-11/h2-10H,1H3,(H,22,24)/b9-4+.
What are the key properties of 6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one?
6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one has a molecular weight of 358.22 g/mol, XLogP of 5.04, 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-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 5376224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).