2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid

C18H13NO7 — CID 54546692

IUPAC2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid
SMILESO=C(O)CN(C(=O)c1cc2cc(O)ccc2oc1=O)c1ccc(O)cc1
InChIInChI=1S/C18H13NO7/c20-12-3-1-11(2-4-12)19(9-16(22)23)17(24)14-8-10-7-13(21)5-6-15(10)26-18(14)25/h1-8,20-21H,9H2,(H,22,23)
InChIKeyZGZYEVPPIXOYBZ-UHFFFAOYSA-N
MW355.30 g/mol
LogP1.94
Rot. Bonds4

About 2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid

2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid (PubChem CID 54546692) has the molecular formula C18H13NO7 and a molecular weight of 355.30 g/mol. Its IUPAC name is 2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid
PubChem CID54546692
Molecular FormulaC18H13NO7
Molecular Weight355.30 g/mol
Exact Mass355.07
IUPAC Name2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid
SMILESO=C(O)CN(C(=O)c1cc2cc(O)ccc2oc1=O)c1ccc(O)cc1
InChIInChI=1S/C18H13NO7/c20-12-3-1-11(2-4-12)19(9-16(22)23)17(24)14-8-10-7-13(21)5-6-15(10)26-18(14)25/h1-8,20-21H,9H2,(H,22,23)
InChIKeyZGZYEVPPIXOYBZ-UHFFFAOYSA-N
XLogP1.94
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(2-oxochromene-3-carbonyl)anilino)acetic acid
CID 54511869
2-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)acetic acid
CID 60830444
2-(N-carboxy-4-hydroxyanilino)acetic acid
CID 66615587
N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide
CID 51198607
2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)-methylamino]acetic acid
CID 22890145
N-ethyl-3-oxo-N-phenylbenzo[f]chromene-2-carboxamide
CID 16645676
4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid
CID 86288794
6-fluoro-N,N-dimethyl-2-oxochromene-3-carboxamide
CID 110486839
6-hydroxy-3-(6-hydroxy-2-oxochromen-3-yl)sulfonylchromen-2-one
CID 11682483
2-oxochromene-3,6-dicarboxylic acid
CID 22966
2-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxyanilino)acetic acid
CID 60831299
2-(N-(2,5-dimethylpyrazole-3-carbonyl)-4-hydroxyanilino)acetic acid
CID 66126888

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid?
The IUPAC name of 2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid (CID 54546692) is 2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid.
What is the SMILES notation for 2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid?
The canonical SMILES for 2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid is O=C(O)CN(C(=O)c1cc2cc(O)ccc2oc1=O)c1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid?
The InChIKey is ZGZYEVPPIXOYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO7/c20-12-3-1-11(2-4-12)19(9-16(22)23)17(24)14-8-10-7-13(21)5-6-15(10)26-18(14)25/h1-8,20-21H,9H2,(H,22,23).
What are the key properties of 2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid?
2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid has a molecular weight of 355.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid is sourced from PubChem (CID 54546692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).