2-[[4-hydroxy-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid

C24H17NO7 — CID 54741615

IUPAC2-[[4-hydroxy-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc(-c3ccc(Oc4ccccc4)cc3)ccc2oc1=O
InChIInChI=1S/C24H17NO7/c26-20(27)13-25-23(29)21-22(28)18-12-15(8-11-19(18)32-24(21)30)14-6-9-17(10-7-14)31-16-4-2-1-3-5-16/h1-12,28H,13H2,(H,25,29)(H,26,27)
InChIKeyIGDSUTLJVSKYMJ-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.77
Rot. Bonds6

About 2-[[4-hydroxy-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid (PubChem CID 54741615) has the molecular formula C24H17NO7 and a molecular weight of 431.40 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid
PubChem CID54741615
Molecular FormulaC24H17NO7
Molecular Weight431.40 g/mol
Exact Mass431.10
IUPAC Name2-[[4-hydroxy-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc(-c3ccc(Oc4ccccc4)cc3)ccc2oc1=O
InChIInChI=1S/C24H17NO7/c26-20(27)13-25-23(29)21-22(28)18-12-15(8-11-19(18)32-24(21)30)14-6-9-17(10-7-14)31-16-4-2-1-3-5-16/h1-12,28H,13H2,(H,25,29)(H,26,27)
InChIKeyIGDSUTLJVSKYMJ-UHFFFAOYSA-N
XLogP3.77
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid (CID 54741615) is 2-[[4-hydroxy-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2cc(-c3ccc(Oc4ccccc4)cc3)ccc2oc1=O.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid?
The InChIKey is IGDSUTLJVSKYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO7/c26-20(27)13-25-23(29)21-22(28)18-12-15(8-11-19(18)32-24(21)30)14-6-9-17(10-7-14)31-16-4-2-1-3-5-16/h1-12,28H,13H2,(H,25,29)(H,26,27).
What are the key properties of 2-[[4-hydroxy-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid has a molecular weight of 431.40 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-2-oxo-6-(4-phenoxyphenyl)chromene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54741615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).