1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one

C21H17BrO4 — CID 3347281

IUPAC1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
SMILESCCC1(C(=O)c2ccc(Br)cc2)C2c3ccccc3OC(=O)C21C(C)=O
InChIInChI=1S/C21H17BrO4/c1-3-20(18(24)13-8-10-14(22)11-9-13)17-15-6-4-5-7-16(15)26-19(25)21(17,20)12(2)23/h4-11,17H,3H2,1-2H3
InChIKeyGGUHUXLFWSNEPJ-UHFFFAOYSA-N
MW413.27 g/mol
LogP4.32
Rot. Bonds4

About 1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one

1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one (PubChem CID 3347281) has the molecular formula C21H17BrO4 and a molecular weight of 413.27 g/mol. Its IUPAC name is 1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one.

Molecular Properties

Compound Name1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
PubChem CID3347281
Molecular FormulaC21H17BrO4
Molecular Weight413.27 g/mol
Exact Mass412.03
IUPAC Name1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
SMILESCCC1(C(=O)c2ccc(Br)cc2)C2c3ccccc3OC(=O)C21C(C)=O
InChIInChI=1S/C21H17BrO4/c1-3-20(18(24)13-8-10-14(22)11-9-13)17-15-6-4-5-7-16(15)26-19(25)21(17,20)12(2)23/h4-11,17H,3H2,1-2H3
InChIKeyGGUHUXLFWSNEPJ-UHFFFAOYSA-N
XLogP4.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one?
The IUPAC name of 1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one (CID 3347281) is 1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one.
What is the SMILES notation for 1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one?
The canonical SMILES for 1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one is CCC1(C(=O)c2ccc(Br)cc2)C2c3ccccc3OC(=O)C21C(C)=O.
What is the InChIKey of 1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one?
The InChIKey is GGUHUXLFWSNEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO4/c1-3-20(18(24)13-8-10-14(22)11-9-13)17-15-6-4-5-7-16(15)26-19(25)21(17,20)12(2)23/h4-11,17H,3H2,1-2H3.
What are the key properties of 1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one?
1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one has a molecular weight of 413.27 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one is sourced from PubChem (CID 3347281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).