(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one

C27H22ClNO2 — CID 44791570

IUPAC(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)cc1
InChIInChI=1S/C27H22ClNO2/c1-3-31-22-13-9-19(10-14-22)11-16-25(30)26-18(2)29-24-15-12-21(28)17-23(24)27(26)20-7-5-4-6-8-20/h4-17H,3H2,1-2H3/b16-11+
InChIKeyOCLZJBGREXSHNP-LFIBNONCSA-N
MW427.93 g/mol
LogP7.16
Rot. Bonds6

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

(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 44791570) has the molecular formula C27H22ClNO2 and a molecular weight of 427.93 g/mol. Its IUPAC name is (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
PubChem CID44791570
Molecular FormulaC27H22ClNO2
Molecular Weight427.93 g/mol
Exact Mass427.13
IUPAC Name(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)cc1
InChIInChI=1S/C27H22ClNO2/c1-3-31-22-13-9-19(10-14-22)11-16-25(30)26-18(2)29-24-15-12-21(28)17-23(24)27(26)20-7-5-4-6-8-20/h4-17H,3H2,1-2H3/b16-11+
InChIKeyOCLZJBGREXSHNP-LFIBNONCSA-N
XLogP7.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,7-dimethyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 126816992
3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one
CID 6149670
1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 3385049
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one
CID 47081868
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid
CID 626798
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 16590137
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6278543
ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate
CID 102393462
6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3123581
6-chloro-N-(4-methoxyphenyl)-2-methyl-4-phenylquinoline-3-carboxamide
CID 8966053
CID 71551498
CID 71551498

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one (CID 44791570) is (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)cc1.
What is the InChIKey of (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is OCLZJBGREXSHNP-LFIBNONCSA-N. The full InChI is InChI=1S/C27H22ClNO2/c1-3-31-22-13-9-19(10-14-22)11-16-25(30)26-18(2)29-24-15-12-21(28)17-23(24)27(26)20-7-5-4-6-8-20/h4-17H,3H2,1-2H3/b16-11+.
What are the key properties of (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one?
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 427.93 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 44791570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).