(4Z)-4-butylidene-5,6,7,8-tetramethyl-1,2-dihydroisoquinolin-3-one

C17H23NO — CID 59300063

IUPAC(4Z)-4-butylidene-5,6,7,8-tetramethyl-1,2-dihydroisoquinolin-3-one
SMILESCCC/C=C1\C(=O)NCc2c(C)c(C)c(C)c(C)c21
InChIInChI=1S/C17H23NO/c1-6-7-8-14-16-13(5)11(3)10(2)12(4)15(16)9-18-17(14)19/h8H,6-7,9H2,1-5H3,(H,18,19)/b14-8-
InChIKeyPPGQHCJSEXAHKZ-ZSOIEALJSA-N
MW257.38 g/mol
LogP3.73
Rot. Bonds2

About (4Z)-4-butylidene-5,6,7,8-tetramethyl-1,2-dihydroisoquinolin-3-one

(4Z)-4-butylidene-5,6,7,8-tetramethyl-1,2-dihydroisoquinolin-3-one (PubChem CID 59300063) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (4Z)-4-butylidene-5,6,7,8-tetramethyl-1,2-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(4Z)-4-butylidene-5,6,7,8-tetramethyl-1,2-dihydroisoquinolin-3-one
PubChem CID59300063
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(4Z)-4-butylidene-5,6,7,8-tetramethyl-1,2-dihydroisoquinolin-3-one
SMILESCCC/C=C1\C(=O)NCc2c(C)c(C)c(C)c(C)c21
InChIInChI=1S/C17H23NO/c1-6-7-8-14-16-13(5)11(3)10(2)12(4)15(16)9-18-17(14)19/h8H,6-7,9H2,1-5H3,(H,18,19)/b14-8-
InChIKeyPPGQHCJSEXAHKZ-ZSOIEALJSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-butylidene-5,6,7,8-tetramethyl-1,2-dihydroisoquinolin-3-one?
The IUPAC name of (4Z)-4-butylidene-5,6,7,8-tetramethyl-1,2-dihydroisoquinolin-3-one (CID 59300063) is (4Z)-4-butylidene-5,6,7,8-tetramethyl-1,2-dihydroisoquinolin-3-one.
What is the SMILES notation for (4Z)-4-butylidene-5,6,7,8-tetramethyl-1,2-dihydroisoquinolin-3-one?
The canonical SMILES for (4Z)-4-butylidene-5,6,7,8-tetramethyl-1,2-dihydroisoquinolin-3-one is CCC/C=C1\C(=O)NCc2c(C)c(C)c(C)c(C)c21.
What is the InChIKey of (4Z)-4-butylidene-5,6,7,8-tetramethyl-1,2-dihydroisoquinolin-3-one?
The InChIKey is PPGQHCJSEXAHKZ-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H23NO/c1-6-7-8-14-16-13(5)11(3)10(2)12(4)15(16)9-18-17(14)19/h8H,6-7,9H2,1-5H3,(H,18,19)/b14-8-.
What are the key properties of (4Z)-4-butylidene-5,6,7,8-tetramethyl-1,2-dihydroisoquinolin-3-one?
(4Z)-4-butylidene-5,6,7,8-tetramethyl-1,2-dihydroisoquinolin-3-one has a molecular weight of 257.38 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-butylidene-5,6,7,8-tetramethyl-1,2-dihydroisoquinolin-3-one is sourced from PubChem (CID 59300063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).