5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde

C28H36Br2O5 — CID 159714113

IUPAC5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde
SMILESCCOC(OCC)c1cc(Br)cc(C2CCC2)c1OC.COc1c(C=O)cc(Br)cc1C1CCC1
InChIInChI=1S/C16H23BrO3.C12H13BrO2/c1-4-19-16(20-5-2)14-10-12(17)9-13(15(14)18-3)11-7-6-8-11;1-15-12-9(7-14)5-10(13)6-11(12)8-3-2-4-8/h9-11,16H,4-8H2,1-3H3;5-8H,2-4H2,1H3
InChIKeyMZFDBSAPVCAFNW-UHFFFAOYSA-N
MW612.40 g/mol
LogP8.33
Rot. Bonds10

About 5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde

5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde (PubChem CID 159714113) has the molecular formula C28H36Br2O5 and a molecular weight of 612.40 g/mol. Its IUPAC name is 5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde.

Molecular Properties

Compound Name5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde
PubChem CID159714113
Molecular FormulaC28H36Br2O5
Molecular Weight612.40 g/mol
Exact Mass610.09
IUPAC Name5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde
SMILESCCOC(OCC)c1cc(Br)cc(C2CCC2)c1OC.COc1c(C=O)cc(Br)cc1C1CCC1
InChIInChI=1S/C16H23BrO3.C12H13BrO2/c1-4-19-16(20-5-2)14-10-12(17)9-13(15(14)18-3)11-7-6-8-11;1-15-12-9(7-14)5-10(13)6-11(12)8-3-2-4-8/h9-11,16H,4-8H2,1-3H3;5-8H,2-4H2,1H3
InChIKeyMZFDBSAPVCAFNW-UHFFFAOYSA-N
XLogP8.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.40
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde 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

5-bromo-2-ethoxy-3-methoxybenzaldehyde
CID 20994235
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
3-bromo-5-cyclopentyl-4-methoxybenzaldehyde
CID 117454995
3-(5-bromo-2-methoxy-3-propan-2-ylphenyl)piperidine
CID 117497485
5-bromo-2,3-diethoxybenzaldehyde
CID 100582069
3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal
CID 117498254
5-bromo-2-methoxy-3-(2,2,2-trifluoroethyl)benzaldehyde
CID 59372473
5-bromo-1-(diethoxymethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 171366221
2-(5-bromo-2-methoxy-3-propan-2-ylphenyl)piperidine
CID 117497494
5-bromo-4-fluoro-2,3-dimethoxybenzaldehyde
CID 84710945
3,5-dibromo-2-propoxybenzaldehyde
CID 2167921
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate
CID 112620595

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde?
The IUPAC name of 5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde (CID 159714113) is 5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde.
What is the SMILES notation for 5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde?
The canonical SMILES for 5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde is CCOC(OCC)c1cc(Br)cc(C2CCC2)c1OC.COc1c(C=O)cc(Br)cc1C1CCC1.
What is the InChIKey of 5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde?
The InChIKey is MZFDBSAPVCAFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3.C12H13BrO2/c1-4-19-16(20-5-2)14-10-12(17)9-13(15(14)18-3)11-7-6-8-11;1-15-12-9(7-14)5-10(13)6-11(12)8-3-2-4-8/h9-11,16H,4-8H2,1-3H3;5-8H,2-4H2,1H3.
What are the key properties of 5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde?
5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde has a molecular weight of 612.40 g/mol, XLogP of 8.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-cyclobutyl-3-(diethoxymethyl)-2-methoxybenzene;5-bromo-3-cyclobutyl-2-methoxybenzaldehyde is sourced from PubChem (CID 159714113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).