4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid

C20H16O4 — CID 67553053

IUPAC4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid
SMILESCC1(C)CC(=O)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc2O1
InChIInChI=1S/C20H16O4/c1-20(2)12-17(21)16-11-14(7-10-18(16)24-20)4-3-13-5-8-15(9-6-13)19(22)23/h5-11H,12H2,1-2H3,(H,22,23)
InChIKeyHDIVBXUDAWZEHS-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.53
Rot. Bonds1

About 4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid

4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid (PubChem CID 67553053) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid
PubChem CID67553053
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid
SMILESCC1(C)CC(=O)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc2O1
InChIInChI=1S/C20H16O4/c1-20(2)12-17(21)16-11-14(7-10-18(16)24-20)4-3-13-5-8-15(9-6-13)19(22)23/h5-11H,12H2,1-2H3,(H,22,23)
InChIKeyHDIVBXUDAWZEHS-UHFFFAOYSA-N
XLogP3.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic 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-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid?
The IUPAC name of 4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid (CID 67553053) is 4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid?
The canonical SMILES for 4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid is CC1(C)CC(=O)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc2O1.
What is the InChIKey of 4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid?
The InChIKey is HDIVBXUDAWZEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4/c1-20(2)12-17(21)16-11-14(7-10-18(16)24-20)4-3-13-5-8-15(9-6-13)19(22)23/h5-11H,12H2,1-2H3,(H,22,23).
What are the key properties of 4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid?
4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid has a molecular weight of 320.34 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid is sourced from PubChem (CID 67553053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).