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

C20H23NO5 — CID 19185659

IUPAC[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate
SMILESCCCC(=O)Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1
InChIInChI=1S/C20H23NO5/c1-2-6-18(22)25-15-10-9-13-11-16(20(24)26-17(13)12-15)19(23)21-14-7-4-3-5-8-14/h9-12,14H,2-8H2,1H3,(H,21,23)
InChIKeyMEQRTDBVJYUPAH-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.56
Rot. Bonds5

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

[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate (PubChem CID 19185659) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate.

Molecular Properties

Compound Name[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate
PubChem CID19185659
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate
SMILESCCCC(=O)Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1
InChIInChI=1S/C20H23NO5/c1-2-6-18(22)25-15-10-9-13-11-16(20(24)26-17(13)12-15)19(23)21-14-7-4-3-5-8-14/h9-12,14H,2-8H2,1H3,(H,21,23)
InChIKeyMEQRTDBVJYUPAH-UHFFFAOYSA-N
XLogP3.56
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate?
The IUPAC name of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate (CID 19185659) is [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate.
What is the SMILES notation for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate?
The canonical SMILES for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate is CCCC(=O)Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1.
What is the InChIKey of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate?
The InChIKey is MEQRTDBVJYUPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-2-6-18(22)25-15-10-9-13-11-16(20(24)26-17(13)12-15)19(23)21-14-7-4-3-5-8-14/h9-12,14H,2-8H2,1H3,(H,21,23).
What are the key properties of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate?
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate has a molecular weight of 357.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate is sourced from PubChem (CID 19185659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).