[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate

C18H21NO5 — CID 19185670

IUPAC[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
SMILESCC(C)CNC(=O)c1cc2ccc(OC(=O)C(C)C)cc2oc1=O
InChIInChI=1S/C18H21NO5/c1-10(2)9-19-16(20)14-7-12-5-6-13(23-17(21)11(3)4)8-15(12)24-18(14)22/h5-8,10-11H,9H2,1-4H3,(H,19,20)
InChIKeyBBIBLPHBPFPVNY-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.74
Rot. Bonds5

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

[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate (PubChem CID 19185670) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
PubChem CID19185670
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
SMILESCC(C)CNC(=O)c1cc2ccc(OC(=O)C(C)C)cc2oc1=O
InChIInChI=1S/C18H21NO5/c1-10(2)9-19-16(20)14-7-12-5-6-13(23-17(21)11(3)4)8-15(12)24-18(14)22/h5-8,10-11H,9H2,1-4H3,(H,19,20)
InChIKeyBBIBLPHBPFPVNY-UHFFFAOYSA-N
XLogP2.74
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid
CID 20993682
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate
CID 19185817
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19186393
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
[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] benzoate
CID 19185797
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate
CID 19186599
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate?
The IUPAC name of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate (CID 19185670) is [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate.
What is the SMILES notation for [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate?
The canonical SMILES for [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate is CC(C)CNC(=O)c1cc2ccc(OC(=O)C(C)C)cc2oc1=O.
What is the InChIKey of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate?
The InChIKey is BBIBLPHBPFPVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-10(2)9-19-16(20)14-7-12-5-6-13(23-17(21)11(3)4)8-15(12)24-18(14)22/h5-8,10-11H,9H2,1-4H3,(H,19,20).
What are the key properties of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate?
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate has a molecular weight of 331.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate is sourced from PubChem (CID 19185670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).