(3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one

C18H15NO — CID 11065223

IUPAC(3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one
SMILESC/C=C1\N=C(c2ccc(C)cc2)c2ccccc2C1=O
InChIInChI=1S/C18H15NO/c1-3-16-18(20)15-7-5-4-6-14(15)17(19-16)13-10-8-12(2)9-11-13/h3-11H,1-2H3/b16-3-
InChIKeyUEWUOLKJFCQJGR-XFQLMFQHSA-N
MW261.32 g/mol
LogP3.93
Rot. Bonds1

About (3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one

(3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one (PubChem CID 11065223) has the molecular formula C18H15NO and a molecular weight of 261.32 g/mol. Its IUPAC name is (3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one.

Molecular Properties

Compound Name(3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one
PubChem CID11065223
Molecular FormulaC18H15NO
Molecular Weight261.32 g/mol
Exact Mass261.12
IUPAC Name(3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one
SMILESC/C=C1\N=C(c2ccc(C)cc2)c2ccccc2C1=O
InChIInChI=1S/C18H15NO/c1-3-16-18(20)15-7-5-4-6-14(15)17(19-16)13-10-8-12(2)9-11-13/h3-11H,1-2H3/b16-3-
InChIKeyUEWUOLKJFCQJGR-XFQLMFQHSA-N
XLogP3.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)(phenyl)methanone
CID 720205
1(4H)-Naphthalenone, 2-amino-4-imino-, monohydrochloride
CID 458959
2,3-Dihydro-1-aza-benzo[de]anthracen-7-one
CID 636991
2-Amino-1,4-naphthoquinone imine
CID 21579
16-Azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one
CID 5242334
2-Amino-4-imino-1(4H)-naphthalenone hydrochloride
CID 135506205
(4E)-4-(phenylimino)naphthalen-1(4H)-one
CID 344314
4-(Cyclohexylideneamino)naphthalene-1,2-dione
CID 76327189
1-(alpha-Acetylbenzyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 78436461
3-(4-Methylphenyl)-1,1-diphenylisoquinolin-4(1H)-one
CID 13525903
1-Methyl-1,3-diphenylisoquinolin-4-one
CID 14570445
3,4-Dihydro-1-isoquinolinyl(phenyl)methanone
CID 12631416

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one?
The IUPAC name of (3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one (CID 11065223) is (3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one.
What is the SMILES notation for (3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one?
The canonical SMILES for (3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one is C/C=C1\N=C(c2ccc(C)cc2)c2ccccc2C1=O.
What is the InChIKey of (3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one?
The InChIKey is UEWUOLKJFCQJGR-XFQLMFQHSA-N. The full InChI is InChI=1S/C18H15NO/c1-3-16-18(20)15-7-5-4-6-14(15)17(19-16)13-10-8-12(2)9-11-13/h3-11H,1-2H3/b16-3-.
What are the key properties of (3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one?
(3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one has a molecular weight of 261.32 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-ethylidene-1-(4-methylphenyl)isoquinolin-4-one is sourced from PubChem (CID 11065223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).