2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid

C14H11NO8 — CID 20823648

IUPAC2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid
SMILESCOc1ccc2cc(C(=O)NC(C(=O)O)C(=O)O)c(=O)oc2c1
InChIInChI=1S/C14H11NO8/c1-22-7-3-2-6-4-8(14(21)23-9(6)5-7)11(16)15-10(12(17)18)13(19)20/h2-5,10H,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyYBKWDXLXPYGSDA-UHFFFAOYSA-N
MW321.24 g/mol
LogP0.07
Rot. Bonds5

About 2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid

2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid (PubChem CID 20823648) has the molecular formula C14H11NO8 and a molecular weight of 321.24 g/mol. Its IUPAC name is 2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid.

Molecular Properties

Compound Name2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid
PubChem CID20823648
Molecular FormulaC14H11NO8
Molecular Weight321.24 g/mol
Exact Mass321.05
IUPAC Name2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid
SMILESCOc1ccc2cc(C(=O)NC(C(=O)O)C(=O)O)c(=O)oc2c1
InChIInChI=1S/C14H11NO8/c1-22-7-3-2-6-4-8(14(21)23-9(6)5-7)11(16)15-10(12(17)18)13(19)20/h2-5,10H,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyYBKWDXLXPYGSDA-UHFFFAOYSA-N
XLogP0.07
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 100795278
N-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 100795284
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
N-(4-bromophenyl)-7-methoxy-2-oxochromene-3-carboxamide
CID 5262383
N-cycloheptyl-7-methoxy-2-oxochromene-3-carboxamide
CID 100795138
2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid
CID 22684544
7-methoxy-2-oxo-N'-(2-phenylacetyl)chromene-3-carbohydrazide
CID 5262581
7-methoxy-3-prop-1-en-2-ylchromen-2-one
CID 24787160
N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide
CID 59879196
N-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide
CID 59879199
6-methoxy-2-oxo-N-pentan-2-ylchromene-3-carboxamide
CID 133184087

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid?
The IUPAC name of 2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid (CID 20823648) is 2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid.
What is the SMILES notation for 2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid?
The canonical SMILES for 2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid is COc1ccc2cc(C(=O)NC(C(=O)O)C(=O)O)c(=O)oc2c1.
What is the InChIKey of 2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid?
The InChIKey is YBKWDXLXPYGSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO8/c1-22-7-3-2-6-4-8(14(21)23-9(6)5-7)11(16)15-10(12(17)18)13(19)20/h2-5,10H,1H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid?
2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid has a molecular weight of 321.24 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid is sourced from PubChem (CID 20823648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).