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

C19H23NO5 — CID 19185199

IUPAC[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
SMILESCCCCNC(=O)c1cc2ccc(OC(=O)CCCC)cc2oc1=O
InChIInChI=1S/C19H23NO5/c1-3-5-7-17(21)24-14-9-8-13-11-15(18(22)20-10-6-4-2)19(23)25-16(13)12-14/h8-9,11-12H,3-7,10H2,1-2H3,(H,20,22)
InChIKeyDITXGHCFHAZUNW-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.42
Rot. Bonds8

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

[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate (PubChem CID 19185199) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is [3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate.

Molecular Properties

Compound Name[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
PubChem CID19185199
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
SMILESCCCCNC(=O)c1cc2ccc(OC(=O)CCCC)cc2oc1=O
InChIInChI=1S/C19H23NO5/c1-3-5-7-17(21)24-14-9-8-13-11-15(18(22)20-10-6-4-2)19(23)25-16(13)12-14/h8-9,11-12H,3-7,10H2,1-2H3,(H,20,22)
InChIKeyDITXGHCFHAZUNW-UHFFFAOYSA-N
XLogP3.42
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.42
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] butanoate
CID 19185197
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate
CID 19180582
[3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate
CID 19182001
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 19187496
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180581
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185665
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185659
[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
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187258

Frequently Asked Questions

What is the IUPAC name of [3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate?
The IUPAC name of [3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate (CID 19185199) is [3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate.
What is the SMILES notation for [3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate?
The canonical SMILES for [3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate is CCCCNC(=O)c1cc2ccc(OC(=O)CCCC)cc2oc1=O.
What is the InChIKey of [3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate?
The InChIKey is DITXGHCFHAZUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-3-5-7-17(21)24-14-9-8-13-11-15(18(22)20-10-6-4-2)19(23)25-16(13)12-14/h8-9,11-12H,3-7,10H2,1-2H3,(H,20,22).
What are the key properties of [3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate?
[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate has a molecular weight of 345.40 g/mol, XLogP of 3.42, 8 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] pentanoate is sourced from PubChem (CID 19185199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).