6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one

C25H24BrNO5 — CID 3803770

IUPAC6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one
SMILESCCc1ccc(C(=O)C2(C)C3c4cc(Br)ccc4OC(=O)C32C(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H24BrNO5/c1-3-15-4-6-16(7-5-15)21(28)24(2)20-18-14-17(26)8-9-19(18)32-23(30)25(20,24)22(29)27-10-12-31-13-11-27/h4-9,14,20H,3,10-13H2,1-2H3
InChIKeyUZGYXLOLRQBFBZ-UHFFFAOYSA-N
MW498.37 g/mol
LogP3.76
Rot. Bonds4

About 6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one

6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one (PubChem CID 3803770) has the molecular formula C25H24BrNO5 and a molecular weight of 498.37 g/mol. Its IUPAC name is 6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one.

Molecular Properties

Compound Name6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one
PubChem CID3803770
Molecular FormulaC25H24BrNO5
Molecular Weight498.37 g/mol
Exact Mass497.08
IUPAC Name6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one
SMILESCCc1ccc(C(=O)C2(C)C3c4cc(Br)ccc4OC(=O)C32C(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H24BrNO5/c1-3-15-4-6-16(7-5-15)21(28)24(2)20-18-14-17(26)8-9-19(18)32-23(30)25(20,24)22(29)27-10-12-31-13-11-27/h4-9,14,20H,3,10-13H2,1-2H3
InChIKeyUZGYXLOLRQBFBZ-UHFFFAOYSA-N
XLogP3.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(1S,1aS,7bS)-1a-[(1S,1aS,7bR)-1-benzoyl-6-bromo-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carbonyl]-1-benzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 124909984
ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98063031
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
(1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 7303503
methyl (1R,1aS,7bS)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 27044156
(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one
CID 41009220
(1R,1aS,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 99655410
(1S,1aR,7bS)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 99692149
(1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 99692148
(1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98063811
(1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98074003
methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98058075

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one?
The IUPAC name of 6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one (CID 3803770) is 6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one.
What is the SMILES notation for 6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one?
The canonical SMILES for 6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one is CCc1ccc(C(=O)C2(C)C3c4cc(Br)ccc4OC(=O)C32C(=O)N2CCOCC2)cc1.
What is the InChIKey of 6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one?
The InChIKey is UZGYXLOLRQBFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO5/c1-3-15-4-6-16(7-5-15)21(28)24(2)20-18-14-17(26)8-9-19(18)32-23(30)25(20,24)22(29)27-10-12-31-13-11-27/h4-9,14,20H,3,10-13H2,1-2H3.
What are the key properties of 6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one?
6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one has a molecular weight of 498.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one is sourced from PubChem (CID 3803770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).