3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal

C14H17BrO3 — CID 117498254

IUPAC3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal
SMILESCOc1cc(Br)cc(C(C)CC=O)c1OC1CC1
InChIInChI=1S/C14H17BrO3/c1-9(5-6-16)12-7-10(15)8-13(17-2)14(12)18-11-3-4-11/h6-9,11H,3-5H2,1-2H3
InChIKeyZZQZHCWXJRDYFH-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.69
Rot. Bonds6

About 3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal

3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal (PubChem CID 117498254) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal.

Molecular Properties

Compound Name3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal
PubChem CID117498254
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal
SMILESCOc1cc(Br)cc(C(C)CC=O)c1OC1CC1
InChIInChI=1S/C14H17BrO3/c1-9(5-6-16)12-7-10(15)8-13(17-2)14(12)18-11-3-4-11/h6-9,11H,3-5H2,1-2H3
InChIKeyZZQZHCWXJRDYFH-UHFFFAOYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal
CID 117478598
3-(5-bromo-2-cyclobutyloxyphenyl)butanal
CID 117478597
3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal
CID 117479478
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal
CID 117475105
3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117487905
3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
CID 117353378
2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propan-1-amine
CID 117350804
2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propan-1-ol
CID 117353314
3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
CID 117389143
2-(5-bromo-2,3-dimethoxyphenyl)propan-1-ol
CID 117439719
3-(5-bromo-4-methoxy-2-methylphenyl)butanal
CID 117430347

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal?
The IUPAC name of 3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal (CID 117498254) is 3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal.
What is the SMILES notation for 3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal?
The canonical SMILES for 3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal is COc1cc(Br)cc(C(C)CC=O)c1OC1CC1.
What is the InChIKey of 3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal?
The InChIKey is ZZQZHCWXJRDYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-9(5-6-16)12-7-10(15)8-13(17-2)14(12)18-11-3-4-11/h6-9,11H,3-5H2,1-2H3.
What are the key properties of 3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal?
3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal has a molecular weight of 313.19 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal is sourced from PubChem (CID 117498254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).