6-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide

C23H27BrN2O4 — CID 10254342

IUPAC6-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCCCC1)N(C(=O)c1cc2cc(Br)ccc2oc1=O)C1CCCCC1
InChIInChI=1S/C23H27BrN2O4/c24-16-11-12-20-15(13-16)14-19(22(28)30-20)21(27)26(18-9-5-2-6-10-18)23(29)25-17-7-3-1-4-8-17/h11-14,17-18H,1-10H2,(H,25,29)
InChIKeyPAYCOKFZHWVVOD-UHFFFAOYSA-N
MW475.38 g/mol
LogP5.37
Rot. Bonds3

About 6-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide

6-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide (PubChem CID 10254342) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is 6-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide
PubChem CID10254342
Molecular FormulaC23H27BrN2O4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC Name6-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCCCC1)N(C(=O)c1cc2cc(Br)ccc2oc1=O)C1CCCCC1
InChIInChI=1S/C23H27BrN2O4/c24-16-11-12-20-15(13-16)14-19(22(28)30-20)21(27)26(18-9-5-2-6-10-18)23(29)25-17-7-3-1-4-8-17/h11-14,17-18H,1-10H2,(H,25,29)
InChIKeyPAYCOKFZHWVVOD-UHFFFAOYSA-N
XLogP5.37
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide (CID 10254342) is 6-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide is O=C(NC1CCCCC1)N(C(=O)c1cc2cc(Br)ccc2oc1=O)C1CCCCC1.
What is the InChIKey of 6-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide?
The InChIKey is PAYCOKFZHWVVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c24-16-11-12-20-15(13-16)14-19(22(28)30-20)21(27)26(18-9-5-2-6-10-18)23(29)25-17-7-3-1-4-8-17/h11-14,17-18H,1-10H2,(H,25,29).
What are the key properties of 6-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide?
6-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide has a molecular weight of 475.38 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 10254342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).