4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid

C19H17NO6 — CID 108744223

IUPAC4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid
SMILESCC1(C)CC(=O)c2cc(C(=O)Nc3ccc(C(=O)O)cc3O)ccc2O1
InChIInChI=1S/C19H17NO6/c1-19(2)9-15(22)12-7-10(4-6-16(12)26-19)17(23)20-13-5-3-11(18(24)25)8-14(13)21/h3-8,21H,9H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyFVYCZVBCIBGJQH-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.09
Rot. Bonds3

About 4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid

4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid (PubChem CID 108744223) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid
PubChem CID108744223
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid
SMILESCC1(C)CC(=O)c2cc(C(=O)Nc3ccc(C(=O)O)cc3O)ccc2O1
InChIInChI=1S/C19H17NO6/c1-19(2)9-15(22)12-7-10(4-6-16(12)26-19)17(23)20-13-5-3-11(18(24)25)8-14(13)21/h3-8,21H,9H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyFVYCZVBCIBGJQH-UHFFFAOYSA-N
XLogP3.09
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-iodophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793309
N-(2-acetylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805235
N-(3,5-dichloro-4-hydroxyphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805246
4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid
CID 108793216
N-cyclopentyl-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793143
N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793314
N-(4-ethylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805240
N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805120
N-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793302
N-(4-cyanophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793202
2,2-dimethyl-4-oxo-N-pyridin-3-yl-3H-chromene-6-carboxamide
CID 108793239
3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid
CID 108805234

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid?
The IUPAC name of 4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid (CID 108744223) is 4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid is CC1(C)CC(=O)c2cc(C(=O)Nc3ccc(C(=O)O)cc3O)ccc2O1.
What is the InChIKey of 4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid?
The InChIKey is FVYCZVBCIBGJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-19(2)9-15(22)12-7-10(4-6-16(12)26-19)17(23)20-13-5-3-11(18(24)25)8-14(13)21/h3-8,21H,9H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid?
4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid has a molecular weight of 355.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid is sourced from PubChem (CID 108744223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).