2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid

C16H17NO6 — CID 20993682

IUPAC2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid
SMILESCC(C)CNC(=O)c1cc2ccc(OCC(=O)O)cc2oc1=O
InChIInChI=1S/C16H17NO6/c1-9(2)7-17-15(20)12-5-10-3-4-11(22-8-14(18)19)6-13(10)23-16(12)21/h3-6,9H,7-8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyFZJUSKQEYJKHKC-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.64
Rot. Bonds6

About 2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid

2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid (PubChem CID 20993682) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid
PubChem CID20993682
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid
SMILESCC(C)CNC(=O)c1cc2ccc(OCC(=O)O)cc2oc1=O
InChIInChI=1S/C16H17NO6/c1-9(2)7-17-15(20)12-5-10-3-4-11(22-8-14(18)19)6-13(10)23-16(12)21/h3-6,9H,7-8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyFZJUSKQEYJKHKC-UHFFFAOYSA-N
XLogP1.64
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
CID 19185670
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19186393
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate
CID 19185817
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19186968
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2-tert-butylphenoxy)acetate
CID 19187096
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
7-ethoxy-2-oxo-N-prop-2-enylchromene-3-carboxamide
CID 5262767
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate
CID 19187271
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate
CID 19186599
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
2-[3-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetic acid
CID 146447084

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid?
The IUPAC name of 2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid (CID 20993682) is 2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid?
The canonical SMILES for 2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid is CC(C)CNC(=O)c1cc2ccc(OCC(=O)O)cc2oc1=O.
What is the InChIKey of 2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid?
The InChIKey is FZJUSKQEYJKHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-9(2)7-17-15(20)12-5-10-3-4-11(22-8-14(18)19)6-13(10)23-16(12)21/h3-6,9H,7-8H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid?
2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid has a molecular weight of 319.31 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid is sourced from PubChem (CID 20993682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).