(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one

C28H19ClN2O — CID 47081868

IUPAC(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one
SMILESCc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccnc2ccccc12
InChIInChI=1S/C28H19ClN2O/c1-18-27(26(32)14-11-19-15-16-30-24-10-6-5-9-22(19)24)28(20-7-3-2-4-8-20)23-17-21(29)12-13-25(23)31-18/h2-17H,1H3/b14-11+
InChIKeyQYNPXBBHIZVBNV-SDNWHVSQSA-N
MW434.93 g/mol
LogP7.31
Rot. Bonds4

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

(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one (PubChem CID 47081868) has the molecular formula C28H19ClN2O and a molecular weight of 434.93 g/mol. Its IUPAC name is (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one
PubChem CID47081868
Molecular FormulaC28H19ClN2O
Molecular Weight434.93 g/mol
Exact Mass434.12
IUPAC Name(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one
SMILESCc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccnc2ccccc12
InChIInChI=1S/C28H19ClN2O/c1-18-27(26(32)14-11-19-15-16-30-24-10-6-5-9-22(19)24)28(20-7-3-2-4-8-20)23-17-21(29)12-13-25(23)31-18/h2-17H,1H3/b14-11+
InChIKeyQYNPXBBHIZVBNV-SDNWHVSQSA-N
XLogP7.31
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 57.31
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

(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 16590137
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-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6278543
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 44791570
6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid
CID 626798
1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one
CID 71916499
3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one
CID 6149670
(E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567619
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
CID 71551498
CID 71551498
(E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 10383167
(E)-3-(3-fluorophenyl)-1-[2-methyl-4-(4-methylphenyl)quinolin-3-yl]prop-2-en-1-one
CID 75458521

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one (CID 47081868) is (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one is Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccnc2ccccc12.
What is the InChIKey of (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one?
The InChIKey is QYNPXBBHIZVBNV-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H19ClN2O/c1-18-27(26(32)14-11-19-15-16-30-24-10-6-5-9-22(19)24)28(20-7-3-2-4-8-20)23-17-21(29)12-13-25(23)31-18/h2-17H,1H3/b14-11+.
What are the key properties of (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one?
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one has a molecular weight of 434.93 g/mol, XLogP of 7.31, 4 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-quinolin-4-ylprop-2-en-1-one is sourced from PubChem (CID 47081868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).