5-(3,4-dichlorophenyl)-3,3-dimethyl-2H-inden-1-one

C17H14Cl2O — CID 45483819

IUPAC5-(3,4-dichlorophenyl)-3,3-dimethyl-2H-inden-1-one
SMILESCC1(C)CC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)cc21
InChIInChI=1S/C17H14Cl2O/c1-17(2)9-16(20)12-5-3-10(7-13(12)17)11-4-6-14(18)15(19)8-11/h3-8H,9H2,1-2H3
InChIKeyCAOICKPXCSBGBD-UHFFFAOYSA-N
MW305.20 g/mol
LogP5.52
Rot. Bonds1

About 5-(3,4-dichlorophenyl)-3,3-dimethyl-2H-inden-1-one

5-(3,4-dichlorophenyl)-3,3-dimethyl-2H-inden-1-one (PubChem CID 45483819) has the molecular formula C17H14Cl2O and a molecular weight of 305.20 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-3,3-dimethyl-2H-inden-1-one.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-3,3-dimethyl-2H-inden-1-one
PubChem CID45483819
Molecular FormulaC17H14Cl2O
Molecular Weight305.20 g/mol
Exact Mass304.04
IUPAC Name5-(3,4-dichlorophenyl)-3,3-dimethyl-2H-inden-1-one
SMILESCC1(C)CC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)cc21
InChIInChI=1S/C17H14Cl2O/c1-17(2)9-16(20)12-5-3-10(7-13(12)17)11-4-6-14(18)15(19)8-11/h3-8H,9H2,1-2H3
InChIKeyCAOICKPXCSBGBD-UHFFFAOYSA-N
XLogP5.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.20
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-3,3-dimethyl-2H-inden-1-one?
The IUPAC name of 5-(3,4-dichlorophenyl)-3,3-dimethyl-2H-inden-1-one (CID 45483819) is 5-(3,4-dichlorophenyl)-3,3-dimethyl-2H-inden-1-one.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-3,3-dimethyl-2H-inden-1-one?
The canonical SMILES for 5-(3,4-dichlorophenyl)-3,3-dimethyl-2H-inden-1-one is CC1(C)CC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)cc21.
What is the InChIKey of 5-(3,4-dichlorophenyl)-3,3-dimethyl-2H-inden-1-one?
The InChIKey is CAOICKPXCSBGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O/c1-17(2)9-16(20)12-5-3-10(7-13(12)17)11-4-6-14(18)15(19)8-11/h3-8H,9H2,1-2H3.
What are the key properties of 5-(3,4-dichlorophenyl)-3,3-dimethyl-2H-inden-1-one?
5-(3,4-dichlorophenyl)-3,3-dimethyl-2H-inden-1-one has a molecular weight of 305.20 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-3,3-dimethyl-2H-inden-1-one is sourced from PubChem (CID 45483819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).