(E)-3-(2-chloroquinolin-3-yl)-1-pyren-1-ylprop-2-en-1-one

C28H16ClNO — CID 155801928

IUPAC(E)-3-(2-chloroquinolin-3-yl)-1-pyren-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C28H16ClNO/c29-28-21(16-20-4-1-2-7-24(20)30-28)12-15-25(31)22-13-10-19-9-8-17-5-3-6-18-11-14-23(22)27(19)26(17)18/h1-16H/b15-12+
InChIKeyCJSHDEKTRJTSSZ-NTCAYCPXSA-N
MW417.90 g/mol
LogP7.68
Rot. Bonds3

About (E)-3-(2-chloroquinolin-3-yl)-1-pyren-1-ylprop-2-en-1-one

(E)-3-(2-chloroquinolin-3-yl)-1-pyren-1-ylprop-2-en-1-one (PubChem CID 155801928) has the molecular formula C28H16ClNO and a molecular weight of 417.90 g/mol. Its IUPAC name is (E)-3-(2-chloroquinolin-3-yl)-1-pyren-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloroquinolin-3-yl)-1-pyren-1-ylprop-2-en-1-one
PubChem CID155801928
Molecular FormulaC28H16ClNO
Molecular Weight417.90 g/mol
Exact Mass417.09
IUPAC Name(E)-3-(2-chloroquinolin-3-yl)-1-pyren-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C28H16ClNO/c29-28-21(16-20-4-1-2-7-24(20)30-28)12-15-25(31)22-13-10-19-9-8-17-5-3-6-18-11-14-23(22)27(19)26(17)18/h1-16H/b15-12+
InChIKeyCJSHDEKTRJTSSZ-NTCAYCPXSA-N
XLogP7.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 57.68
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Flavanthrone
CID 68059
3-(2-Chloroquinolin-3-yl)-1-phenylprop-2-en-1-one
CID 6112225
1-acetyl-2-chloro-7H-naphtho[1,2,3-de]quinolin-7-one
CID 761589
(2-chloroquinolin-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2355914
2-methyl-7H-naphtho[1,2,3-de]quinolin-7-one
CID 906373
2-chloro-N-phenylquinoline-4-carboxamide
CID 764044
(2-Methyl-4-phenyl-3-quinolinyl)(phenyl)methanone
CID 1215171
1-(3-Ethyl-2-methyl-quinolin-6-yl)-2-phenyl-ethanone
CID 10085578
(E)-1-phenyl-3-quinolin-2-ylprop-2-en-1-one
CID 11832123
1-(3-(2-Methylquinolin-7-yl)phenyl)ethanone
CID 44432663
2-Acridin-9-yl-1-phenylethanone
CID 2843881
N-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide
CID 3619552

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloroquinolin-3-yl)-1-pyren-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloroquinolin-3-yl)-1-pyren-1-ylprop-2-en-1-one (CID 155801928) is (E)-3-(2-chloroquinolin-3-yl)-1-pyren-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloroquinolin-3-yl)-1-pyren-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloroquinolin-3-yl)-1-pyren-1-ylprop-2-en-1-one is O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (E)-3-(2-chloroquinolin-3-yl)-1-pyren-1-ylprop-2-en-1-one?
The InChIKey is CJSHDEKTRJTSSZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H16ClNO/c29-28-21(16-20-4-1-2-7-24(20)30-28)12-15-25(31)22-13-10-19-9-8-17-5-3-6-18-11-14-23(22)27(19)26(17)18/h1-16H/b15-12+.
What are the key properties of (E)-3-(2-chloroquinolin-3-yl)-1-pyren-1-ylprop-2-en-1-one?
(E)-3-(2-chloroquinolin-3-yl)-1-pyren-1-ylprop-2-en-1-one has a molecular weight of 417.90 g/mol, XLogP of 7.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloroquinolin-3-yl)-1-pyren-1-ylprop-2-en-1-one is sourced from PubChem (CID 155801928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).