4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid

C14H13NO5 — CID 2813385

IUPAC4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
SMILESCc1cc(=O)oc2cc(NC(=O)CCC(=O)O)ccc12
InChIInChI=1S/C14H13NO5/c1-8-6-14(19)20-11-7-9(2-3-10(8)11)15-12(16)4-5-13(17)18/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyHBIXHZONDRHFBR-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.90
Rot. Bonds4

About 4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid

4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid (PubChem CID 2813385) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
PubChem CID2813385
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
SMILESCc1cc(=O)oc2cc(NC(=O)CCC(=O)O)ccc12
InChIInChI=1S/C14H13NO5/c1-8-6-14(19)20-11-7-9(2-3-10(8)11)15-12(16)4-5-13(17)18/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyHBIXHZONDRHFBR-UHFFFAOYSA-N
XLogP1.90
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-7-diethylaminocoumarin
CID 7050
7-Amino-4-methylcoumarin
CID 92249
Damc
CID 6867
7-Diethylaminocoumarin
CID 88598
4-Methyl-7-(phenylacetamido)coumarin
CID 688125
7-(Diethylamino)-4-hydroxy-2H-1-benzopyran-2-one
CID 54680650
7-Diethylaminocoumarin-3-carboxylic acid
CID 659294
N-(3-methoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724184
N-(4-ethylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724200
2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl-
CID 120061
(S)-6-acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide
CID 10460379
2,5-difluoro-N-(4-methyl-2-oxo-2H-chromen-7-yl)benzamide
CID 4598002

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid (CID 2813385) is 4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid is Cc1cc(=O)oc2cc(NC(=O)CCC(=O)O)ccc12.
What is the InChIKey of 4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid?
The InChIKey is HBIXHZONDRHFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-8-6-14(19)20-11-7-9(2-3-10(8)11)15-12(16)4-5-13(17)18/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid?
4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 2813385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).