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

C21H25NO5 — CID 19182001

IUPAC[3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate
SMILESCCCCNC(=O)c1cc2ccc(OC(=O)C3CCCCC3)cc2oc1=O
InChIInChI=1S/C21H25NO5/c1-2-3-11-22-19(23)17-12-15-9-10-16(13-18(15)27-21(17)25)26-20(24)14-7-5-4-6-8-14/h9-10,12-14H,2-8,11H2,1H3,(H,22,23)
InChIKeyWVSSNRDVBRHSTK-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.81
Rot. Bonds6

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

[3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate (PubChem CID 19182001) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate
PubChem CID19182001
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate
SMILESCCCCNC(=O)c1cc2ccc(OC(=O)C3CCCCC3)cc2oc1=O
InChIInChI=1S/C21H25NO5/c1-2-3-11-22-19(23)17-12-15-9-10-16(13-18(15)27-21(17)25)26-20(24)14-7-5-4-6-8-14/h9-10,12-14H,2-8,11H2,1H3,(H,22,23)
InChIKeyWVSSNRDVBRHSTK-UHFFFAOYSA-N
XLogP3.81
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.81
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] butanoate
CID 19185197
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185659
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate
CID 19180582
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
7-ethoxy-2-oxo-N-(2-piperidin-1-ylethyl)chromene-3-carboxamide
CID 5262868
[3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 19185246
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180581
N-cycloheptyl-7-methoxy-2-oxochromene-3-carboxamide
CID 100795138
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate
CID 19185930

Frequently Asked Questions

What is the IUPAC name of [3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate?
The IUPAC name of [3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate (CID 19182001) is [3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate.
What is the SMILES notation for [3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate?
The canonical SMILES for [3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate is CCCCNC(=O)c1cc2ccc(OC(=O)C3CCCCC3)cc2oc1=O.
What is the InChIKey of [3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate?
The InChIKey is WVSSNRDVBRHSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-2-3-11-22-19(23)17-12-15-9-10-16(13-18(15)27-21(17)25)26-20(24)14-7-5-4-6-8-14/h9-10,12-14H,2-8,11H2,1H3,(H,22,23).
What are the key properties of [3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate?
[3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.81, 6 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] cyclohexanecarboxylate is sourced from PubChem (CID 19182001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).