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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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).