[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate

C18H21NO5 — CID 19185665

IUPAC[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate
SMILESCCCC(=O)Oc1ccc2cc(C(=O)NC(C)CC)c(=O)oc2c1
InChIInChI=1S/C18H21NO5/c1-4-6-16(20)23-13-8-7-12-9-14(17(21)19-11(3)5-2)18(22)24-15(12)10-13/h7-11H,4-6H2,1-3H3,(H,19,21)
InChIKeyMHFBIEGTERUMQF-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.03
Rot. Bonds6

About [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate

[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate (PubChem CID 19185665) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate.

Molecular Properties

Compound Name[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate
PubChem CID19185665
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate
SMILESCCCC(=O)Oc1ccc2cc(C(=O)NC(C)CC)c(=O)oc2c1
InChIInChI=1S/C18H21NO5/c1-4-6-16(20)23-13-8-7-12-9-14(17(21)19-11(3)5-2)18(22)24-15(12)10-13/h7-11H,4-6H2,1-3H3,(H,19,21)
InChIKeyMHFBIEGTERUMQF-UHFFFAOYSA-N
XLogP3.03
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.03
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

[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186886
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19187246
[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185197
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate
CID 19185737
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185659
[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
CID 19185199
4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid
CID 20984251
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
(2-oxochromen-7-yl) butanoate
CID 781717
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19186639
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
6-methoxy-2-oxo-N-pentan-2-ylchromene-3-carboxamide
CID 133184087

Frequently Asked Questions

What is the IUPAC name of [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate?
The IUPAC name of [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate (CID 19185665) is [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate.
What is the SMILES notation for [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate?
The canonical SMILES for [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate is CCCC(=O)Oc1ccc2cc(C(=O)NC(C)CC)c(=O)oc2c1.
What is the InChIKey of [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate?
The InChIKey is MHFBIEGTERUMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-4-6-16(20)23-13-8-7-12-9-14(17(21)19-11(3)5-2)18(22)24-15(12)10-13/h7-11H,4-6H2,1-3H3,(H,19,21).
What are the key properties of [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate?
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate has a molecular weight of 331.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate is sourced from PubChem (CID 19185665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).