3-[2-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid

C24H23ClO8 — CID 154647270

IUPAC3-[2-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
SMILESCOc1cc(OC)c(-c2cc(=O)c3cccc(Cl)c3o2)cc1OCCOC1CC(C(=O)O)C1
InChIInChI=1S/C24H23ClO8/c1-29-19-12-21(30-2)22(32-7-6-31-14-8-13(9-14)24(27)28)10-16(19)20-11-18(26)15-4-3-5-17(25)23(15)33-20/h3-5,10-14H,6-9H2,1-2H3,(H,27,28)
InChIKeyCBVPSFHHTHYMNW-UHFFFAOYSA-N
MW474.89 g/mol
LogP4.39
Rot. Bonds9

About 3-[2-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid

3-[2-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid (PubChem CID 154647270) has the molecular formula C24H23ClO8 and a molecular weight of 474.89 g/mol. Its IUPAC name is 3-[2-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
PubChem CID154647270
Molecular FormulaC24H23ClO8
Molecular Weight474.89 g/mol
Exact Mass474.11
IUPAC Name3-[2-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
SMILESCOc1cc(OC)c(-c2cc(=O)c3cccc(Cl)c3o2)cc1OCCOC1CC(C(=O)O)C1
InChIInChI=1S/C24H23ClO8/c1-29-19-12-21(30-2)22(32-7-6-31-14-8-13(9-14)24(27)28)10-16(19)20-11-18(26)15-4-3-5-17(25)23(15)33-20/h3-5,10-14H,6-9H2,1-2H3,(H,27,28)
InChIKeyCBVPSFHHTHYMNW-UHFFFAOYSA-N
XLogP4.39
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-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-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[2-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid (CID 154647270) is 3-[2-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[2-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid is COc1cc(OC)c(-c2cc(=O)c3cccc(Cl)c3o2)cc1OCCOC1CC(C(=O)O)C1.
What is the InChIKey of 3-[2-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid?
The InChIKey is CBVPSFHHTHYMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO8/c1-29-19-12-21(30-2)22(32-7-6-31-14-8-13(9-14)24(27)28)10-16(19)20-11-18(26)15-4-3-5-17(25)23(15)33-20/h3-5,10-14H,6-9H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid?
3-[2-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid has a molecular weight of 474.89 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 154647270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).