4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid

C25H26O6 — CID 67628934

IUPAC4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid
SMILESCOc1ccc(C2(CCCC(=O)O)C(=O)c3ccccc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C25H26O6/c1-30-20-13-12-16(15-21(20)31-17-7-2-3-8-17)25(14-6-11-22(26)27)23(28)18-9-4-5-10-19(18)24(25)29/h4-5,9-10,12-13,15,17H,2-3,6-8,11,14H2,1H3,(H,26,27)
InChIKeyXSNMJTGQCZBMNV-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.59
Rot. Bonds8

About 4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid

4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid (PubChem CID 67628934) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid
PubChem CID67628934
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid
SMILESCOc1ccc(C2(CCCC(=O)O)C(=O)c3ccccc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C25H26O6/c1-30-20-13-12-16(15-21(20)31-17-7-2-3-8-17)25(14-6-11-22(26)27)23(28)18-9-4-5-10-19(18)24(25)29/h4-5,9-10,12-13,15,17H,2-3,6-8,11,14H2,1H3,(H,26,27)
InChIKeyXSNMJTGQCZBMNV-UHFFFAOYSA-N
XLogP4.59
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione
CID 10718103
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 19976886
3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(hydroxymethyl)cyclobutan-1-one
CID 23298807
(2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
CID 10768631
2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-phenylmethoxyindene-1,3-dione
CID 67637368
2-[1-(4-cyclopentyloxy-3-methoxyphenyl)cyclopropyl]acetic acid
CID 117469213
bis[2-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]methanone
CID 67693091
benzamide;3-cyclopentyloxy-4-methoxybenzamide
CID 18691056
[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]methanamine
CID 117488616
1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbaldehyde
CID 10495633
ethyl 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-1-carboxylate
CID 57138770
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenoxybutanamide
CID 31871009

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid?
The IUPAC name of 4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid (CID 67628934) is 4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid.
What is the SMILES notation for 4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid?
The canonical SMILES for 4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid is COc1ccc(C2(CCCC(=O)O)C(=O)c3ccccc3C2=O)cc1OC1CCCC1.
What is the InChIKey of 4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid?
The InChIKey is XSNMJTGQCZBMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c1-30-20-13-12-16(15-21(20)31-17-7-2-3-8-17)25(14-6-11-22(26)27)23(28)18-9-4-5-10-19(18)24(25)29/h4-5,9-10,12-13,15,17H,2-3,6-8,11,14H2,1H3,(H,26,27).
What are the key properties of 4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid?
4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid has a molecular weight of 422.48 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-dioxoinden-2-yl]butanoic acid is sourced from PubChem (CID 67628934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).