4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid

C22H26Cl2O4 — CID 90862362

IUPAC4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid
SMILESCCCCC1(C2CCCC2)Cc2cc(C(=O)CCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C22H26Cl2O4/c1-2-3-10-22(14-6-4-5-7-14)12-13-11-15(16(25)8-9-17(26)27)19(23)20(24)18(13)21(22)28/h11,14H,2-10,12H2,1H3,(H,26,27)
InChIKeySAOQTXUOXZYXHM-UHFFFAOYSA-N
MW425.35 g/mol
LogP6.15
Rot. Bonds8

About 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid

4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid (PubChem CID 90862362) has the molecular formula C22H26Cl2O4 and a molecular weight of 425.35 g/mol. Its IUPAC name is 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid
PubChem CID90862362
Molecular FormulaC22H26Cl2O4
Molecular Weight425.35 g/mol
Exact Mass424.12
IUPAC Name4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid
SMILESCCCCC1(C2CCCC2)Cc2cc(C(=O)CCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C22H26Cl2O4/c1-2-3-10-22(14-6-4-5-7-14)12-13-11-15(16(25)8-9-17(26)27)19(23)20(24)18(13)21(22)28/h11,14H,2-10,12H2,1H3,(H,26,27)
InChIKeySAOQTXUOXZYXHM-UHFFFAOYSA-N
XLogP6.15
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.35
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid (CID 90862362) is 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid is CCCCC1(C2CCCC2)Cc2cc(C(=O)CCC(=O)O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid?
The InChIKey is SAOQTXUOXZYXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2O4/c1-2-3-10-22(14-6-4-5-7-14)12-13-11-15(16(25)8-9-17(26)27)19(23)20(24)18(13)21(22)28/h11,14H,2-10,12H2,1H3,(H,26,27).
What are the key properties of 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid?
4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid has a molecular weight of 425.35 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-oxobutanoic acid is sourced from PubChem (CID 90862362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).