2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid

C19H15NO6 — CID 54734827

IUPAC2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid
SMILESCc1ccc(-c2cccc3c(O)c(C(=O)NCC(=O)O)c(=O)oc23)cc1
InChIInChI=1S/C19H15NO6/c1-10-5-7-11(8-6-10)12-3-2-4-13-16(23)15(19(25)26-17(12)13)18(24)20-9-14(21)22/h2-8,23H,9H2,1H3,(H,20,24)(H,21,22)
InChIKeyHATJKDJVUKAARX-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.29
Rot. Bonds4

About 2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid (PubChem CID 54734827) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid
PubChem CID54734827
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid
SMILESCc1ccc(-c2cccc3c(O)c(C(=O)NCC(=O)O)c(=O)oc23)cc1
InChIInChI=1S/C19H15NO6/c1-10-5-7-11(8-6-10)12-3-2-4-13-16(23)15(19(25)26-17(12)13)18(24)20-9-14(21)22/h2-8,23H,9H2,1H3,(H,20,24)(H,21,22)
InChIKeyHATJKDJVUKAARX-UHFFFAOYSA-N
XLogP2.29
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid (CID 54734827) is 2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid is Cc1ccc(-c2cccc3c(O)c(C(=O)NCC(=O)O)c(=O)oc23)cc1.
What is the InChIKey of 2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid?
The InChIKey is HATJKDJVUKAARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-10-5-7-11(8-6-10)12-3-2-4-13-16(23)15(19(25)26-17(12)13)18(24)20-9-14(21)22/h2-8,23H,9H2,1H3,(H,20,24)(H,21,22).
What are the key properties of 2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid has a molecular weight of 353.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54734827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).