1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one

C27H22ClNO3 — CID 3385049

IUPAC1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)c(OC)c1
InChIInChI=1S/C27H22ClNO3/c1-17-26(24(30)14-10-18-9-12-21(31-2)16-25(18)32-3)27(19-7-5-4-6-8-19)22-15-20(28)11-13-23(22)29-17/h4-16H,1-3H3
InChIKeyTZRSXQYFWJBVNN-UHFFFAOYSA-N
MW443.93 g/mol
LogP6.78
Rot. Bonds6

About 1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one

1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 3385049) has the molecular formula C27H22ClNO3 and a molecular weight of 443.93 g/mol. Its IUPAC name is 1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID3385049
Molecular FormulaC27H22ClNO3
Molecular Weight443.93 g/mol
Exact Mass443.13
IUPAC Name1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)c(OC)c1
InChIInChI=1S/C27H22ClNO3/c1-17-26(24(30)14-10-18-9-12-21(31-2)16-25(18)32-3)27(19-7-5-4-6-8-19)22-15-20(28)11-13-23(22)29-17/h4-16H,1-3H3
InChIKeyTZRSXQYFWJBVNN-UHFFFAOYSA-N
XLogP6.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 44791570
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one
CID 47081868
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 16590137
6-chloro-N-(4-methoxyphenyl)-2-methyl-4-phenylquinoline-3-carboxamide
CID 8966053
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6278543
3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one
CID 6149670
6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid
CID 626798
6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 134247947
6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3123581
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate
CID 102393462
CID 71551498
CID 71551498

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one (CID 3385049) is 1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)c(OC)c1.
What is the InChIKey of 1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is TZRSXQYFWJBVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO3/c1-17-26(24(30)14-10-18-9-12-21(31-2)16-25(18)32-3)27(19-7-5-4-6-8-19)22-15-20(28)11-13-23(22)29-17/h4-16H,1-3H3.
What are the key properties of 1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one?
1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 443.93 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3385049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).