(2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone

C15H19BrO5 — CID 62799898

IUPAC(2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone
SMILESCCOc1cc(Br)c(C(=O)C2COCCO2)cc1OCC
InChIInChI=1S/C15H19BrO5/c1-3-19-12-7-10(11(16)8-13(12)20-4-2)15(17)14-9-18-5-6-21-14/h7-8,14H,3-6,9H2,1-2H3
InChIKeyKRYOKMFHERXSHH-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.84
Rot. Bonds6

About (2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone

(2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone (PubChem CID 62799898) has the molecular formula C15H19BrO5 and a molecular weight of 359.22 g/mol. Its IUPAC name is (2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone
PubChem CID62799898
Molecular FormulaC15H19BrO5
Molecular Weight359.22 g/mol
Exact Mass358.04
IUPAC Name(2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone
SMILESCCOc1cc(Br)c(C(=O)C2COCCO2)cc1OCC
InChIInChI=1S/C15H19BrO5/c1-3-19-12-7-10(11(16)8-13(12)20-4-2)15(17)14-9-18-5-6-21-14/h7-8,14H,3-6,9H2,1-2H3
InChIKeyKRYOKMFHERXSHH-UHFFFAOYSA-N
XLogP2.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

(2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone
CID 61273178
1,4-dioxan-2-yl-(2-ethoxy-5-methylphenyl)methanone
CID 62799914
(5-bromo-2-ethoxyphenyl)-(oxan-2-yl)methanone
CID 62213865
2-bromo-4-ethoxy-5-fluorobenzoic acid
CID 126980084
4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid
CID 43330587
4-bromo-2-ethoxy-5-fluorobenzoic acid
CID 130090927
(2,4-difluorophenyl)-(1,4-dioxan-2-yl)methanone
CID 62799546
(2-bromo-4,5-diethoxyphenyl)-phenylmethanone
CID 43162233
oxiran-2-yl-(2,4,5-trimethoxyphenyl)methanone
CID 116826500
1-(1,4-dioxan-2-yl)-2-ethoxyethanone
CID 115278581
(4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone
CID 116826439
(5-bromo-2-ethoxyphenyl)-(2-ethyloxolan-3-yl)methanone
CID 114105395

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone?
The IUPAC name of (2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone (CID 62799898) is (2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone.
What is the SMILES notation for (2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone?
The canonical SMILES for (2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone is CCOc1cc(Br)c(C(=O)C2COCCO2)cc1OCC.
What is the InChIKey of (2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone?
The InChIKey is KRYOKMFHERXSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO5/c1-3-19-12-7-10(11(16)8-13(12)20-4-2)15(17)14-9-18-5-6-21-14/h7-8,14H,3-6,9H2,1-2H3.
What are the key properties of (2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone?
(2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone has a molecular weight of 359.22 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone is sourced from PubChem (CID 62799898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).