4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid

C23H20O6 — CID 170027347

IUPAC4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid
SMILESCCC1(CO)CC(=O)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)co3)ccc2O1
InChIInChI=1S/C23H20O6/c1-2-23(13-24)11-19(25)18-9-16(7-8-20(18)29-23)21-10-17(12-28-21)14-3-5-15(6-4-14)22(26)27/h3-10,12,24H,2,11,13H2,1H3,(H,26,27)
InChIKeyMVFFQHUKKSIQTC-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.42
Rot. Bonds5

About 4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid

4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid (PubChem CID 170027347) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid
PubChem CID170027347
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid
SMILESCCC1(CO)CC(=O)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)co3)ccc2O1
InChIInChI=1S/C23H20O6/c1-2-23(13-24)11-19(25)18-9-16(7-8-20(18)29-23)21-10-17(12-28-21)14-3-5-15(6-4-14)22(26)27/h3-10,12,24H,2,11,13H2,1H3,(H,26,27)
InChIKeyMVFFQHUKKSIQTC-UHFFFAOYSA-N
XLogP4.42
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one
CID 168858191
6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 102064909
(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 162851495
2,2-diethyl-6-isocyano-3H-chromen-4-one
CID 159214413
6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one
CID 163042609
4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid
CID 67553053
2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid
CID 82019255
4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid
CID 108793216
2-ethyl-6-methoxy-2-(methoxymethyl)-3H-chromen-4-one
CID 114673860
4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid
CID 170935976
N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805120
6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one
CID 170935966

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid?
The IUPAC name of 4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid (CID 170027347) is 4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid is CCC1(CO)CC(=O)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)co3)ccc2O1.
What is the InChIKey of 4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid?
The InChIKey is MVFFQHUKKSIQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6/c1-2-23(13-24)11-19(25)18-9-16(7-8-20(18)29-23)21-10-17(12-28-21)14-3-5-15(6-4-14)22(26)27/h3-10,12,24H,2,11,13H2,1H3,(H,26,27).
What are the key properties of 4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid?
4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid has a molecular weight of 392.41 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid is sourced from PubChem (CID 170027347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).