(4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one

C20H19NO — CID 101045884

IUPAC(4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one
SMILESC=C/C(C)=C1\CN(Cc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C20H19NO/c1-3-15(2)19-14-21(13-16-9-5-4-6-10-16)20(22)18-12-8-7-11-17(18)19/h3-12H,1,13-14H2,2H3/b19-15+
InChIKeyFHJGUQFXOSAUTC-XDJHFCHBSA-N
MW289.38 g/mol
LogP4.30
Rot. Bonds3

About (4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one

(4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one (PubChem CID 101045884) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is (4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one.

Molecular Properties

Compound Name(4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one
PubChem CID101045884
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name(4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one
SMILESC=C/C(C)=C1\CN(Cc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C20H19NO/c1-3-15(2)19-14-21(13-16-9-5-4-6-10-16)20(22)18-12-8-7-11-17(18)19/h3-12H,1,13-14H2,2H3/b19-15+
InChIKeyFHJGUQFXOSAUTC-XDJHFCHBSA-N
XLogP4.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one?
The IUPAC name of (4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one (CID 101045884) is (4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one.
What is the SMILES notation for (4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one?
The canonical SMILES for (4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one is C=C/C(C)=C1\CN(Cc2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of (4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one?
The InChIKey is FHJGUQFXOSAUTC-XDJHFCHBSA-N. The full InChI is InChI=1S/C20H19NO/c1-3-15(2)19-14-21(13-16-9-5-4-6-10-16)20(22)18-12-8-7-11-17(18)19/h3-12H,1,13-14H2,2H3/b19-15+.
What are the key properties of (4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one?
(4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one has a molecular weight of 289.38 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one is sourced from PubChem (CID 101045884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).