[8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate

C21H25NO4 — CID 162667422

IUPAC[8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate
SMILESCC(C)=CCc1c(OC(=O)NC2CCCCC2)ccc2ccc(=O)oc12
InChIInChI=1S/C21H25NO4/c1-14(2)8-11-17-18(12-9-15-10-13-19(23)26-20(15)17)25-21(24)22-16-6-4-3-5-7-16/h8-10,12-13,16H,3-7,11H2,1-2H3,(H,22,24)
InChIKeyUXEYMLYWRMGJPL-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.72
Rot. Bonds4

About [8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate

[8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate (PubChem CID 162667422) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate
PubChem CID162667422
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate
SMILESCC(C)=CCc1c(OC(=O)NC2CCCCC2)ccc2ccc(=O)oc12
InChIInChI=1S/C21H25NO4/c1-14(2)8-11-17-18(12-9-15-10-13-19(23)26-20(15)17)25-21(24)22-16-6-4-3-5-7-16/h8-10,12-13,16H,3-7,11H2,1-2H3,(H,22,24)
InChIKeyUXEYMLYWRMGJPL-UHFFFAOYSA-N
XLogP4.72
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate?
The IUPAC name of [8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate (CID 162667422) is [8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate.
What is the SMILES notation for [8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate?
The canonical SMILES for [8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate is CC(C)=CCc1c(OC(=O)NC2CCCCC2)ccc2ccc(=O)oc12.
What is the InChIKey of [8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate?
The InChIKey is UXEYMLYWRMGJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14(2)8-11-17-18(12-9-15-10-13-19(23)26-20(15)17)25-21(24)22-16-6-4-3-5-7-16/h8-10,12-13,16H,3-7,11H2,1-2H3,(H,22,24).
What are the key properties of [8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate?
[8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate has a molecular weight of 355.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-methylbut-2-enyl)-2-oxochromen-7-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 162667422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).