2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone

C19H17Cl2NO — CID 69211790

IUPAC2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone
SMILESCC1(C)Cc2cc(Cl)ccc2C(=CC(=O)c2ccccc2Cl)N1
InChIInChI=1S/C19H17Cl2NO/c1-19(2)11-12-9-13(20)7-8-14(12)17(22-19)10-18(23)15-5-3-4-6-16(15)21/h3-10,22H,11H2,1-2H3
InChIKeyNAYSBBZBUITETD-UHFFFAOYSA-N
MW346.26 g/mol
LogP5.14
Rot. Bonds2

About 2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone

2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone (PubChem CID 69211790) has the molecular formula C19H17Cl2NO and a molecular weight of 346.26 g/mol. Its IUPAC name is 2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone
PubChem CID69211790
Molecular FormulaC19H17Cl2NO
Molecular Weight346.26 g/mol
Exact Mass345.07
IUPAC Name2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone
SMILESCC1(C)Cc2cc(Cl)ccc2C(=CC(=O)c2ccccc2Cl)N1
InChIInChI=1S/C19H17Cl2NO/c1-19(2)11-12-9-13(20)7-8-14(12)17(22-19)10-18(23)15-5-3-4-6-16(15)21/h3-10,22H,11H2,1-2H3
InChIKeyNAYSBBZBUITETD-UHFFFAOYSA-N
XLogP5.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.26
LogP ≤ 55.14
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-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone?
The IUPAC name of 2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone (CID 69211790) is 2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone.
What is the SMILES notation for 2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone?
The canonical SMILES for 2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone is CC1(C)Cc2cc(Cl)ccc2C(=CC(=O)c2ccccc2Cl)N1.
What is the InChIKey of 2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone?
The InChIKey is NAYSBBZBUITETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO/c1-19(2)11-12-9-13(20)7-8-14(12)17(22-19)10-18(23)15-5-3-4-6-16(15)21/h3-10,22H,11H2,1-2H3.
What are the key properties of 2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone?
2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone has a molecular weight of 346.26 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone is sourced from PubChem (CID 69211790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).