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

C18H12ClNO6 — CID 54734815

IUPAC2-[[8-(2-chlorophenyl)-4-hydroxy-2-oxochromene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cccc(-c3ccccc3Cl)c2oc1=O
InChIInChI=1S/C18H12ClNO6/c19-12-7-2-1-4-9(12)10-5-3-6-11-15(23)14(18(25)26-16(10)11)17(24)20-8-13(21)22/h1-7,23H,8H2,(H,20,24)(H,21,22)
InChIKeyMXZCAROJOYUYEO-UHFFFAOYSA-N
MW373.75 g/mol
LogP2.63
Rot. Bonds4

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

2-[[8-(2-chlorophenyl)-4-hydroxy-2-oxochromene-3-carbonyl]amino]acetic acid (PubChem CID 54734815) has the molecular formula C18H12ClNO6 and a molecular weight of 373.75 g/mol. Its IUPAC name is 2-[[8-(2-chlorophenyl)-4-hydroxy-2-oxochromene-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[8-(2-chlorophenyl)-4-hydroxy-2-oxochromene-3-carbonyl]amino]acetic acid
PubChem CID54734815
Molecular FormulaC18H12ClNO6
Molecular Weight373.75 g/mol
Exact Mass373.04
IUPAC Name2-[[8-(2-chlorophenyl)-4-hydroxy-2-oxochromene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cccc(-c3ccccc3Cl)c2oc1=O
InChIInChI=1S/C18H12ClNO6/c19-12-7-2-1-4-9(12)10-5-3-6-11-15(23)14(18(25)26-16(10)11)17(24)20-8-13(21)22/h1-7,23H,8H2,(H,20,24)(H,21,22)
InChIKeyMXZCAROJOYUYEO-UHFFFAOYSA-N
XLogP2.63
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.75
LogP ≤ 52.63
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-[[8-(2-chlorophenyl)-4-hydroxy-2-oxochromene-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[8-(2-chlorophenyl)-4-hydroxy-2-oxochromene-3-carbonyl]amino]acetic acid (CID 54734815) is 2-[[8-(2-chlorophenyl)-4-hydroxy-2-oxochromene-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[8-(2-chlorophenyl)-4-hydroxy-2-oxochromene-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[8-(2-chlorophenyl)-4-hydroxy-2-oxochromene-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2cccc(-c3ccccc3Cl)c2oc1=O.
What is the InChIKey of 2-[[8-(2-chlorophenyl)-4-hydroxy-2-oxochromene-3-carbonyl]amino]acetic acid?
The InChIKey is MXZCAROJOYUYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO6/c19-12-7-2-1-4-9(12)10-5-3-6-11-15(23)14(18(25)26-16(10)11)17(24)20-8-13(21)22/h1-7,23H,8H2,(H,20,24)(H,21,22).
What are the key properties of 2-[[8-(2-chlorophenyl)-4-hydroxy-2-oxochromene-3-carbonyl]amino]acetic acid?
2-[[8-(2-chlorophenyl)-4-hydroxy-2-oxochromene-3-carbonyl]amino]acetic acid has a molecular weight of 373.75 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(2-chlorophenyl)-4-hydroxy-2-oxochromene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54734815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).