[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate

C18H21NO5 — CID 19185197

IUPAC[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate
SMILESCCCCNC(=O)c1cc2ccc(OC(=O)CCC)cc2oc1=O
InChIInChI=1S/C18H21NO5/c1-3-5-9-19-17(21)14-10-12-7-8-13(23-16(20)6-4-2)11-15(12)24-18(14)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,21)
InChIKeyQPRMSNBTBSFBQG-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.03
Rot. Bonds7

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

[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate (PubChem CID 19185197) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is [3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate.

Molecular Properties

Compound Name[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate
PubChem CID19185197
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate
SMILESCCCCNC(=O)c1cc2ccc(OC(=O)CCC)cc2oc1=O
InChIInChI=1S/C18H21NO5/c1-3-5-9-19-17(21)14-10-12-7-8-13(23-16(20)6-4-2)11-15(12)24-18(14)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,21)
InChIKeyQPRMSNBTBSFBQG-UHFFFAOYSA-N
XLogP3.03
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
CID 19185199
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185665
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate
CID 19180582
[3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate
CID 19182001
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185659
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180581
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 19187496
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
(2-oxochromen-7-yl) butanoate
CID 781717
[3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 19185246
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537

Frequently Asked Questions

What is the IUPAC name of [3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate?
The IUPAC name of [3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate (CID 19185197) is [3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate.
What is the SMILES notation for [3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate?
The canonical SMILES for [3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate is CCCCNC(=O)c1cc2ccc(OC(=O)CCC)cc2oc1=O.
What is the InChIKey of [3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate?
The InChIKey is QPRMSNBTBSFBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-5-9-19-17(21)14-10-12-7-8-13(23-16(20)6-4-2)11-15(12)24-18(14)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,21).
What are the key properties of [3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate?
[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate has a molecular weight of 331.37 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate is sourced from PubChem (CID 19185197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).