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'}

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Related Compounds

4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid
CID 108793216
6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one
CID 163042609
N-(4-cyanophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793202
4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid
CID 108744223
[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate
CID 163005695
N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805120
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid
CID 108793252
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxypropanoic acid
CID 108805124
N-cyclopentyl-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793143
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid
CID 108793248
N-(4-iodophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793309
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-4-methylpentanoic acid
CID 108793168

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).