3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid

C23H21ClO6 — CID 146443516

IUPAC3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCCOc2ccc(-c3cc(=O)c4cccc(Cl)c4o3)cc2)C1
InChIInChI=1S/C23H21ClO6/c24-19-3-1-2-18-20(25)13-21(30-22(18)19)14-4-7-16(8-5-14)28-10-11-29-17-9-6-15(12-17)23(26)27/h1-5,7-8,13,15,17H,6,9-12H2,(H,26,27)
InChIKeyIBDFHNFPFNCSHN-UHFFFAOYSA-N
MW428.87 g/mol
LogP4.76
Rot. Bonds7

About 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid

3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid (PubChem CID 146443516) has the molecular formula C23H21ClO6 and a molecular weight of 428.87 g/mol. Its IUPAC name is 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid
PubChem CID146443516
Molecular FormulaC23H21ClO6
Molecular Weight428.87 g/mol
Exact Mass428.10
IUPAC Name3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCCOc2ccc(-c3cc(=O)c4cccc(Cl)c4o3)cc2)C1
InChIInChI=1S/C23H21ClO6/c24-19-3-1-2-18-20(25)13-21(30-22(18)19)14-4-7-16(8-5-14)28-10-11-29-17-9-6-15(12-17)23(26)27/h1-5,7-8,13,15,17H,6,9-12H2,(H,26,27)
InChIKeyIBDFHNFPFNCSHN-UHFFFAOYSA-N
XLogP4.76
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic 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 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid (CID 146443516) is 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid is O=C(O)C1CCC(OCCOc2ccc(-c3cc(=O)c4cccc(Cl)c4o3)cc2)C1.
What is the InChIKey of 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid?
The InChIKey is IBDFHNFPFNCSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO6/c24-19-3-1-2-18-20(25)13-21(30-22(18)19)14-4-7-16(8-5-14)28-10-11-29-17-9-6-15(12-17)23(26)27/h1-5,7-8,13,15,17H,6,9-12H2,(H,26,27).
What are the key properties of 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid?
3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid has a molecular weight of 428.87 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 146443516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).