2-(7-butyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone

C23H27NO — CID 69209987

IUPAC2-(7-butyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
SMILESCCCCc1ccc2c(c1)C(=CC(=O)c1ccccc1)NC(C)(C)C2
InChIInChI=1S/C23H27NO/c1-4-5-9-17-12-13-19-16-23(2,3)24-21(20(19)14-17)15-22(25)18-10-7-6-8-11-18/h6-8,10-15,24H,4-5,9,16H2,1-3H3
InChIKeyOWMPSPAYLFQYCS-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.18
Rot. Bonds5

About 2-(7-butyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone

2-(7-butyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone (PubChem CID 69209987) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-(7-butyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name2-(7-butyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
PubChem CID69209987
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name2-(7-butyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
SMILESCCCCc1ccc2c(c1)C(=CC(=O)c1ccccc1)NC(C)(C)C2
InChIInChI=1S/C23H27NO/c1-4-5-9-17-12-13-19-16-23(2,3)24-21(20(19)14-17)15-22(25)18-10-7-6-8-11-18/h6-8,10-15,24H,4-5,9,16H2,1-3H3
InChIKeyOWMPSPAYLFQYCS-UHFFFAOYSA-N
XLogP5.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(7-butyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The IUPAC name of 2-(7-butyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone (CID 69209987) is 2-(7-butyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone.
What is the SMILES notation for 2-(7-butyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The canonical SMILES for 2-(7-butyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone is CCCCc1ccc2c(c1)C(=CC(=O)c1ccccc1)NC(C)(C)C2.
What is the InChIKey of 2-(7-butyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The InChIKey is OWMPSPAYLFQYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO/c1-4-5-9-17-12-13-19-16-23(2,3)24-21(20(19)14-17)15-22(25)18-10-7-6-8-11-18/h6-8,10-15,24H,4-5,9,16H2,1-3H3.
What are the key properties of 2-(7-butyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
2-(7-butyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone has a molecular weight of 333.48 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-butyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone is sourced from PubChem (CID 69209987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).