2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone

C19H18ClNO — CID 69214512

IUPAC2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
SMILESCC1(C)Cc2c(Cl)cccc2C(=CC(=O)c2ccccc2)N1
InChIInChI=1S/C19H18ClNO/c1-19(2)12-15-14(9-6-10-16(15)20)17(21-19)11-18(22)13-7-4-3-5-8-13/h3-11,21H,12H2,1-2H3
InChIKeyZVGXHBYLWDQXOY-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.49
Rot. Bonds2

About 2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone

2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone (PubChem CID 69214512) has the molecular formula C19H18ClNO and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
PubChem CID69214512
Molecular FormulaC19H18ClNO
Molecular Weight311.81 g/mol
Exact Mass311.11
IUPAC Name2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
SMILESCC1(C)Cc2c(Cl)cccc2C(=CC(=O)c2ccccc2)N1
InChIInChI=1S/C19H18ClNO/c1-19(2)12-15-14(9-6-10-16(15)20)17(21-19)11-18(22)13-7-4-3-5-8-13/h3-11,21H,12H2,1-2H3
InChIKeyZVGXHBYLWDQXOY-UHFFFAOYSA-N
XLogP4.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.49
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-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The IUPAC name of 2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone (CID 69214512) is 2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone.
What is the SMILES notation for 2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The canonical SMILES for 2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone is CC1(C)Cc2c(Cl)cccc2C(=CC(=O)c2ccccc2)N1.
What is the InChIKey of 2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The InChIKey is ZVGXHBYLWDQXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO/c1-19(2)12-15-14(9-6-10-16(15)20)17(21-19)11-18(22)13-7-4-3-5-8-13/h3-11,21H,12H2,1-2H3.
What are the key properties of 2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone has a molecular weight of 311.81 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone is sourced from PubChem (CID 69214512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).