6-bromo-8-butoxy-N-cyclopropyl-2-oxochromene-3-carboxamide

C17H18BrNO4 — CID 72715370

IUPAC6-bromo-8-butoxy-N-cyclopropyl-2-oxochromene-3-carboxamide
SMILESCCCCOc1cc(Br)cc2cc(C(=O)NC3CC3)c(=O)oc12
InChIInChI=1S/C17H18BrNO4/c1-2-3-6-22-14-9-11(18)7-10-8-13(17(21)23-15(10)14)16(20)19-12-4-5-12/h7-9,12H,2-6H2,1H3,(H,19,20)
InChIKeyCDIRHUZPZXHKIP-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.63
Rot. Bonds6

About 6-bromo-8-butoxy-N-cyclopropyl-2-oxochromene-3-carboxamide

6-bromo-8-butoxy-N-cyclopropyl-2-oxochromene-3-carboxamide (PubChem CID 72715370) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is 6-bromo-8-butoxy-N-cyclopropyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-8-butoxy-N-cyclopropyl-2-oxochromene-3-carboxamide
PubChem CID72715370
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name6-bromo-8-butoxy-N-cyclopropyl-2-oxochromene-3-carboxamide
SMILESCCCCOc1cc(Br)cc2cc(C(=O)NC3CC3)c(=O)oc12
InChIInChI=1S/C17H18BrNO4/c1-2-3-6-22-14-9-11(18)7-10-8-13(17(21)23-15(10)14)16(20)19-12-4-5-12/h7-9,12H,2-6H2,1H3,(H,19,20)
InChIKeyCDIRHUZPZXHKIP-UHFFFAOYSA-N
XLogP3.63
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-8-butoxy-N-cyclopropyl-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-8-butoxy-N-cyclopropyl-2-oxochromene-3-carboxamide (CID 72715370) is 6-bromo-8-butoxy-N-cyclopropyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-8-butoxy-N-cyclopropyl-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-8-butoxy-N-cyclopropyl-2-oxochromene-3-carboxamide is CCCCOc1cc(Br)cc2cc(C(=O)NC3CC3)c(=O)oc12.
What is the InChIKey of 6-bromo-8-butoxy-N-cyclopropyl-2-oxochromene-3-carboxamide?
The InChIKey is CDIRHUZPZXHKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-2-3-6-22-14-9-11(18)7-10-8-13(17(21)23-15(10)14)16(20)19-12-4-5-12/h7-9,12H,2-6H2,1H3,(H,19,20).
What are the key properties of 6-bromo-8-butoxy-N-cyclopropyl-2-oxochromene-3-carboxamide?
6-bromo-8-butoxy-N-cyclopropyl-2-oxochromene-3-carboxamide has a molecular weight of 380.24 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-butoxy-N-cyclopropyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 72715370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).