6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide

C22H29Br2NO3 — CID 90645391

IUPAC6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide
SMILESCCCCCCN(CCCCCC)C(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C22H29Br2NO3/c1-3-5-7-9-11-25(12-10-8-6-4-2)21(26)18-14-16-13-17(23)15-19(24)20(16)28-22(18)27/h13-15H,3-12H2,1-2H3
InChIKeyYHENMGCMMAPMDP-UHFFFAOYSA-N
MW515.29 g/mol
LogP6.92
Rot. Bonds11

About 6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide

6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide (PubChem CID 90645391) has the molecular formula C22H29Br2NO3 and a molecular weight of 515.29 g/mol. Its IUPAC name is 6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide
PubChem CID90645391
Molecular FormulaC22H29Br2NO3
Molecular Weight515.29 g/mol
Exact Mass513.05
IUPAC Name6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide
SMILESCCCCCCN(CCCCCC)C(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C22H29Br2NO3/c1-3-5-7-9-11-25(12-10-8-6-4-2)21(26)18-14-16-13-17(23)15-19(24)20(16)28-22(18)27/h13-15H,3-12H2,1-2H3
InChIKeyYHENMGCMMAPMDP-UHFFFAOYSA-N
XLogP6.92
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.29
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide (CID 90645391) is 6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide is CCCCCCN(CCCCCC)C(=O)c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of 6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide?
The InChIKey is YHENMGCMMAPMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Br2NO3/c1-3-5-7-9-11-25(12-10-8-6-4-2)21(26)18-14-16-13-17(23)15-19(24)20(16)28-22(18)27/h13-15H,3-12H2,1-2H3.
What are the key properties of 6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide?
6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide has a molecular weight of 515.29 g/mol, XLogP of 6.92, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 90645391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).