2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione

C17H17ClO3 — CID 18521396

IUPAC2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione
SMILESCc1cc(C)c(C2=C(O)C3CC(=O)CCC3C2=O)c(Cl)c1
InChIInChI=1S/C17H17ClO3/c1-8-5-9(2)14(13(18)6-8)15-16(20)11-4-3-10(19)7-12(11)17(15)21/h5-6,11-12,21H,3-4,7H2,1-2H3
InChIKeyRKTFOGOURGVSIK-UHFFFAOYSA-N
MW304.77 g/mol
LogP3.79
Rot. Bonds1

About 2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione

2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione (PubChem CID 18521396) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is 2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione.

Molecular Properties

Compound Name2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione
PubChem CID18521396
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione
SMILESCc1cc(C)c(C2=C(O)C3CC(=O)CCC3C2=O)c(Cl)c1
InChIInChI=1S/C17H17ClO3/c1-8-5-9(2)14(13(18)6-8)15-16(20)11-4-3-10(19)7-12(11)17(15)21/h5-6,11-12,21H,3-4,7H2,1-2H3
InChIKeyRKTFOGOURGVSIK-UHFFFAOYSA-N
XLogP3.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione with MolForge

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Related Compounds

2-[5-(4-Chloro-3-fluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502792
2-[5-(5-Chloro-2,4-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502793
2-[5-(4-Chloro-2-fluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502800
2-[5-(4-Chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502805
2-[5-(2,4-Dichloro-3-fluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502806
2-[5-(4-Chloro-2,6-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502809
2-[5-[4-Chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502812
2-[5-[4-Chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502814
(1S,5R)-3-[5-(3-chloro-5-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 58509639
(1S,5R)-3-[5-(3-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 58509643
(1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 58509732
(1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 58509734

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione?
The IUPAC name of 2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione (CID 18521396) is 2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione.
What is the SMILES notation for 2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione?
The canonical SMILES for 2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione is Cc1cc(C)c(C2=C(O)C3CC(=O)CCC3C2=O)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione?
The InChIKey is RKTFOGOURGVSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-8-5-9(2)14(13(18)6-8)15-16(20)11-4-3-10(19)7-12(11)17(15)21/h5-6,11-12,21H,3-4,7H2,1-2H3.
What are the key properties of 2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione?
2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione has a molecular weight of 304.77 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione is sourced from PubChem (CID 18521396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).