(E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one

C32H21ClN2O — CID 139085979

IUPAC(E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one
SMILESCc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1cc2ccc3ccccc3c2nc1Cl
InChIInChI=1S/C32H21ClN2O/c1-20-29(30(22-10-3-2-4-11-22)26-13-7-8-14-27(26)34-20)28(36)18-17-24-19-23-16-15-21-9-5-6-12-25(21)31(23)35-32(24)33/h2-19H,1H3/b18-17+
InChIKeyPRIMBUTWQAOECJ-ISLYRVAYSA-N
MW484.99 g/mol
LogP8.46
Rot. Bonds4

About (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one

(E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one (PubChem CID 139085979) has the molecular formula C32H21ClN2O and a molecular weight of 484.99 g/mol. Its IUPAC name is (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one
PubChem CID139085979
Molecular FormulaC32H21ClN2O
Molecular Weight484.99 g/mol
Exact Mass484.13
IUPAC Name(E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one
SMILESCc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1cc2ccc3ccccc3c2nc1Cl
InChIInChI=1S/C32H21ClN2O/c1-20-29(30(22-10-3-2-4-11-22)26-13-7-8-14-27(26)34-20)28(36)18-17-24-19-23-16-15-21-9-5-6-12-25(21)31(23)35-32(24)33/h2-19H,1H3/b18-17+
InChIKeyPRIMBUTWQAOECJ-ISLYRVAYSA-N
XLogP8.46
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Flavanthrone
CID 68059
2-Chloro-5,7-dimethylquinoline-3-carboxaldehyde
CID 818677
1-acetyl-2-chloro-7H-naphtho[1,2,3-de]quinolin-7-one
CID 761589
2-Chloro-6,7-dimethylquinoline-3-carbaldehyde
CID 788657
2-methyl-7H-naphtho[1,2,3-de]quinolin-7-one
CID 906373
(2-Methyl-4-phenyl-3-quinolinyl)(phenyl)methanone
CID 1215171
N-(4-acetylphenyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 12004861
9-Chloro-6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroacridine
CID 16008883
(E)-1-(2-methyl-4-phenylquinolin-3-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 156015715
7-chloro-3-phenyl-3,4-dihydro-2H-acridin-1-one
CID 156021456
Benz[b]acridine-6,11-dione, 12-methyl-
CID 6477183
Anthra[9,1-bc]naphth[3,2,1-kl]acridine-5,13-dione
CID 6453001

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one (CID 139085979) is (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one is Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1cc2ccc3ccccc3c2nc1Cl.
What is the InChIKey of (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one?
The InChIKey is PRIMBUTWQAOECJ-ISLYRVAYSA-N. The full InChI is InChI=1S/C32H21ClN2O/c1-20-29(30(22-10-3-2-4-11-22)26-13-7-8-14-27(26)34-20)28(36)18-17-24-19-23-16-15-21-9-5-6-12-25(21)31(23)35-32(24)33/h2-19H,1H3/b18-17+.
What are the key properties of (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one?
(E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one has a molecular weight of 484.99 g/mol, XLogP of 8.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 139085979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).