(4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one

C31H22N2O — CID 132548090

IUPAC(4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one
SMILESO=C1c2ccccc2/C(=C\c2ccccc2)C(c2ccccc2)N1c1cccc2cccnc12
InChIInChI=1S/C31H22N2O/c34-31-26-18-8-7-17-25(26)27(21-22-11-3-1-4-12-22)30(24-13-5-2-6-14-24)33(31)28-19-9-15-23-16-10-20-32-29(23)28/h1-21,30H/b27-21+
InChIKeyNBNVJNGRABUSOF-SZXQPVLSSA-N
MW438.53 g/mol
LogP7.18
Rot. Bonds3

About (4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one

(4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one (PubChem CID 132548090) has the molecular formula C31H22N2O and a molecular weight of 438.53 g/mol. Its IUPAC name is (4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one.

Molecular Properties

Compound Name(4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one
PubChem CID132548090
Molecular FormulaC31H22N2O
Molecular Weight438.53 g/mol
Exact Mass438.17
IUPAC Name(4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one
SMILESO=C1c2ccccc2/C(=C\c2ccccc2)C(c2ccccc2)N1c1cccc2cccnc12
InChIInChI=1S/C31H22N2O/c34-31-26-18-8-7-17-25(26)27(21-22-11-3-1-4-12-22)30(24-13-5-2-6-14-24)33(31)28-19-9-15-23-16-10-20-32-29(23)28/h1-21,30H/b27-21+
InChIKeyNBNVJNGRABUSOF-SZXQPVLSSA-N
XLogP7.18
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one with MolForge

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Related Compounds

(4S)-4-phenyl-5-quinolin-8-yl-4H-thieno[2,3-c]pyrrol-6-one
CID 139095203
(3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one
CID 122382793
4-quinolin-8-yl-2,3,3a,9b-tetrahydro-1H-cyclopenta[c]isoquinolin-5-one
CID 134847462
(3Z)-2-quinolin-8-yl-3-[tri(propan-2-yl)silylmethylidene]isoindol-1-one
CID 166443807
(3Z)-3-benzylidene-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10640985
4-(3-fluorophenyl)-1-quinolin-8-ylazetidin-2-one
CID 73426556
(3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one
CID 122375970
1-(quinolin-8-ylmethyl)indole-2,3-dione
CID 3008305
5,6-dichloro-2-quinolin-8-ylisoindole-1,3-dione
CID 2168091
3,4-dimethyl-5-methylidene-1-quinolin-8-ylpyrrol-2-one
CID 141397224
(1S,6R)-1-methyl-7-quinolin-8-yl-7-azabicyclo[4.2.0]octan-8-one
CID 73426764
(3R,4S)-4-ethyl-3-propyl-1-quinolin-8-ylazetidin-2-one
CID 73426869

Frequently Asked Questions

What is the IUPAC name of (4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one?
The IUPAC name of (4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one (CID 132548090) is (4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one.
What is the SMILES notation for (4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one?
The canonical SMILES for (4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one is O=C1c2ccccc2/C(=C\c2ccccc2)C(c2ccccc2)N1c1cccc2cccnc12.
What is the InChIKey of (4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one?
The InChIKey is NBNVJNGRABUSOF-SZXQPVLSSA-N. The full InChI is InChI=1S/C31H22N2O/c34-31-26-18-8-7-17-25(26)27(21-22-11-3-1-4-12-22)30(24-13-5-2-6-14-24)33(31)28-19-9-15-23-16-10-20-32-29(23)28/h1-21,30H/b27-21+.
What are the key properties of (4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one?
(4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one has a molecular weight of 438.53 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one is sourced from PubChem (CID 132548090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).