(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one

C19H13Cl2NO — CID 10969918

IUPAC(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one
SMILESCc1ccc2cc(/C=C/C(=O)c3ccc(Cl)cc3)c(Cl)nc2c1
InChIInChI=1S/C19H13Cl2NO/c1-12-2-3-14-11-15(19(21)22-17(14)10-12)6-9-18(23)13-4-7-16(20)8-5-13/h2-11H,1H3/b9-6+
InChIKeyPQCQHQHRTPEBAI-RMKNXTFCSA-N
MW342.23 g/mol
LogP5.75
Rot. Bonds3

About (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one

(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 10969918) has the molecular formula C19H13Cl2NO and a molecular weight of 342.23 g/mol. Its IUPAC name is (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one
PubChem CID10969918
Molecular FormulaC19H13Cl2NO
Molecular Weight342.23 g/mol
Exact Mass341.04
IUPAC Name(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one
SMILESCc1ccc2cc(/C=C/C(=O)c3ccc(Cl)cc3)c(Cl)nc2c1
InChIInChI=1S/C19H13Cl2NO/c1-12-2-3-14-11-15(19(21)22-17(14)10-12)6-9-18(23)13-4-7-16(20)8-5-13/h2-11H,1H3/b9-6+
InChIKeyPQCQHQHRTPEBAI-RMKNXTFCSA-N
XLogP5.75
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.23
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Benzoylquinoline
CID 727029
3-(2-Chloroquinolin-3-yl)-1-phenylprop-2-en-1-one
CID 6112225
2-Chloro-7-methylquinoline-3-carbaldehyde
CID 776184
N-(4-amino-2-propylquinolin-6-yl)-4''-chlorobiphenyl-4-carboxamide
CID 44417832
1-acetyl-2-chloro-7H-naphtho[1,2,3-de]quinolin-7-one
CID 761589
2-Chloroquinoline-4-carboxamide
CID 686022
5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxamide
CID 57394445
N-[(3-chlorophenyl)methyl]-2-methylquinoline-4-carboxamide
CID 2088463
1-{3-[(2-Methylquinolin-4-yl)amino]phenyl}ethanone
CID 2789783
N-[(4-chlorophenyl)methyl]-N-methylquinoline-2-carboxamide
CID 8195285
2-methyl-7H-naphtho[1,2,3-de]quinolin-7-one
CID 906373
1-(4-Amino-7-chloro-2-methylquinolin-3-yl)ethanone
CID 1856693

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one (CID 10969918) is (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one is Cc1ccc2cc(/C=C/C(=O)c3ccc(Cl)cc3)c(Cl)nc2c1.
What is the InChIKey of (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is PQCQHQHRTPEBAI-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H13Cl2NO/c1-12-2-3-14-11-15(19(21)22-17(14)10-12)6-9-18(23)13-4-7-16(20)8-5-13/h2-11H,1H3/b9-6+.
What are the key properties of (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one?
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 342.23 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 10969918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).