2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic acid

C20H17ClO5 — CID 4131996

IUPAC2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic acid
SMILESCC(C)c1ccc(-c2oc3c(Cl)cc(CC(=O)O)cc3c(=O)c2O)cc1
InChIInChI=1S/C20H17ClO5/c1-10(2)12-3-5-13(6-4-12)19-18(25)17(24)14-7-11(9-16(22)23)8-15(21)20(14)26-19/h3-8,10,25H,9H2,1-2H3,(H,22,23)
InChIKeyLXXXMEHTZLWKMI-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.57
Rot. Bonds4

About 2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic acid

2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic acid (PubChem CID 4131996) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is 2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic acid
PubChem CID4131996
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Name2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic acid
SMILESCC(C)c1ccc(-c2oc3c(Cl)cc(CC(=O)O)cc3c(=O)c2O)cc1
InChIInChI=1S/C20H17ClO5/c1-10(2)12-3-5-13(6-4-12)19-18(25)17(24)14-7-11(9-16(22)23)8-15(21)20(14)26-19/h3-8,10,25H,9H2,1-2H3,(H,22,23)
InChIKeyLXXXMEHTZLWKMI-UHFFFAOYSA-N
XLogP4.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic 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 2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic acid?
The IUPAC name of 2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic acid (CID 4131996) is 2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic acid.
What is the SMILES notation for 2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic acid?
The canonical SMILES for 2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic acid is CC(C)c1ccc(-c2oc3c(Cl)cc(CC(=O)O)cc3c(=O)c2O)cc1.
What is the InChIKey of 2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic acid?
The InChIKey is LXXXMEHTZLWKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO5/c1-10(2)12-3-5-13(6-4-12)19-18(25)17(24)14-7-11(9-16(22)23)8-15(21)20(14)26-19/h3-8,10,25H,9H2,1-2H3,(H,22,23).
What are the key properties of 2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic acid?
2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic acid has a molecular weight of 372.80 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-3-hydroxy-4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetic acid is sourced from PubChem (CID 4131996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).