(3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one

C25H18N2O2 — CID 122382793

IUPAC(3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one
SMILESCOc1ccc2c(c1)/C(=C\c1ccccc1)N(c1cccc3cccnc13)C2=O
InChIInChI=1S/C25H18N2O2/c1-29-19-12-13-20-21(16-19)23(15-17-7-3-2-4-8-17)27(25(20)28)22-11-5-9-18-10-6-14-26-24(18)22/h2-16H,1H3/b23-15+
InChIKeyJXJLALKSYYPWJU-HZHRSRAPSA-N
MW378.43 g/mol
LogP5.40
Rot. Bonds3

About (3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one

(3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one (PubChem CID 122382793) has the molecular formula C25H18N2O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one
PubChem CID122382793
Molecular FormulaC25H18N2O2
Molecular Weight378.43 g/mol
Exact Mass378.14
IUPAC Name(3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one
SMILESCOc1ccc2c(c1)/C(=C\c1ccccc1)N(c1cccc3cccnc13)C2=O
InChIInChI=1S/C25H18N2O2/c1-29-19-12-13-20-21(16-19)23(15-17-7-3-2-4-8-17)27(25(20)28)22-11-5-9-18-10-6-14-26-24(18)22/h2-16H,1H3/b23-15+
InChIKeyJXJLALKSYYPWJU-HZHRSRAPSA-N
XLogP5.40
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-5-methyl-2-quinolin-8-yl-3-(thiophen-2-ylmethylidene)isoindol-1-one
CID 102337270
3-benzylidene-2-(4-methoxyphenyl)isoindol-1-one
CID 3569909
(3Z)-2-quinolin-8-yl-3-[tri(propan-2-yl)silylmethylidene]isoindol-1-one
CID 166443807
5,6-dichloro-2-quinolin-8-ylisoindole-1,3-dione
CID 2168091
8-[3-(4-methoxyphenyl)-5-phenylpyrazol-1-yl]quinoline
CID 1205496
(4E)-4-benzylidene-3-phenyl-2-quinolin-8-yl-3H-isoquinolin-1-one
CID 132548090
5-bromo-3-methylidene-2-quinolin-8-ylisoindol-1-one
CID 174756197
6-methyl-3-methylidene-2-quinolin-8-ylisoindol-1-one
CID 141397233
3-benzylidene-2-(2-methylphenyl)isoindol-1-one
CID 3294235
6-methoxy-2-quinolin-8-yl-1,2-benzoselenazol-3-one
CID 122204055
(2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid
CID 175048047
(2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one
CID 59748679

Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one?
The IUPAC name of (3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one (CID 122382793) is (3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one.
What is the SMILES notation for (3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one?
The canonical SMILES for (3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one is COc1ccc2c(c1)/C(=C\c1ccccc1)N(c1cccc3cccnc13)C2=O.
What is the InChIKey of (3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one?
The InChIKey is JXJLALKSYYPWJU-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H18N2O2/c1-29-19-12-13-20-21(16-19)23(15-17-7-3-2-4-8-17)27(25(20)28)22-11-5-9-18-10-6-14-26-24(18)22/h2-16H,1H3/b23-15+.
What are the key properties of (3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one?
(3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one has a molecular weight of 378.43 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one is sourced from PubChem (CID 122382793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).