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

C20H19NO5 — CID 108793216

IUPAC4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid
SMILESCC1(C)CC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)ccc2O1
InChIInChI=1S/C20H19NO5/c1-20(2)10-16(22)15-9-14(7-8-17(15)26-20)18(23)21-11-12-3-5-13(6-4-12)19(24)25/h3-9H,10-11H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyQULXOQRRQNAVNJ-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.06
Rot. Bonds4

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

4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid (PubChem CID 108793216) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid
PubChem CID108793216
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid
SMILESCC1(C)CC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)ccc2O1
InChIInChI=1S/C20H19NO5/c1-20(2)10-16(22)15-9-14(7-8-17(15)26-20)18(23)21-11-12-3-5-13(6-4-12)19(24)25/h3-9H,10-11H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyQULXOQRRQNAVNJ-UHFFFAOYSA-N
XLogP3.06
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid with MolForge

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Related Compounds

N-(4-ethylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805240
N-[2-(diethylamino)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793220
N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805120
3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid
CID 108805234
4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid
CID 108744223
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxypropanoic acid
CID 108805124
N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805242
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid
CID 108793248
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-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-4-methylpentanoic acid
CID 108793168
N-cyclopentyl-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793143

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid (CID 108793216) is 4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid is CC1(C)CC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)ccc2O1.
What is the InChIKey of 4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid?
The InChIKey is QULXOQRRQNAVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-20(2)10-16(22)15-9-14(7-8-17(15)26-20)18(23)21-11-12-3-5-13(6-4-12)19(24)25/h3-9H,10-11H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid?
4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid has a molecular weight of 353.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 108793216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).