6-bromo-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide

C18H14BrNO3 — CID 1075119

IUPAC6-bromo-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide
SMILESCCc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C18H14BrNO3/c1-2-11-3-6-14(7-4-11)20-17(21)15-10-12-9-13(19)5-8-16(12)23-18(15)22/h3-10H,2H2,1H3,(H,20,21)
InChIKeyHIRBGPBUPVNPTK-UHFFFAOYSA-N
MW372.22 g/mol
LogP4.37
Rot. Bonds3

About 6-bromo-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide

6-bromo-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide (PubChem CID 1075119) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 6-bromo-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide
PubChem CID1075119
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name6-bromo-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide
SMILESCCc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C18H14BrNO3/c1-2-11-3-6-14(7-4-11)20-17(21)15-10-12-9-13(19)5-8-16(12)23-18(15)22/h3-10H,2H2,1H3,(H,20,21)
InChIKeyHIRBGPBUPVNPTK-UHFFFAOYSA-N
XLogP4.37
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-ethylphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide (CID 1075119) is 6-bromo-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide is CCc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1.
What is the InChIKey of 6-bromo-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is HIRBGPBUPVNPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-2-11-3-6-14(7-4-11)20-17(21)15-10-12-9-13(19)5-8-16(12)23-18(15)22/h3-10H,2H2,1H3,(H,20,21).
What are the key properties of 6-bromo-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide?
6-bromo-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide has a molecular weight of 372.22 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1075119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).