4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde

C17H15BrO3 — CID 66417756

IUPAC4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1OCC1Cc2ccccc21
InChIInChI=1S/C17H15BrO3/c1-20-16-7-11(9-19)6-15(18)17(16)21-10-13-8-12-4-2-3-5-14(12)13/h2-7,9,13H,8,10H2,1H3
InChIKeyWZHRSCBDFPLMBX-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.99
Rot. Bonds5

About 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde

4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde (PubChem CID 66417756) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde
PubChem CID66417756
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1OCC1Cc2ccccc21
InChIInChI=1S/C17H15BrO3/c1-20-16-7-11(9-19)6-15(18)17(16)21-10-13-8-12-4-2-3-5-14(12)13/h2-7,9,13H,8,10H2,1H3
InChIKeyWZHRSCBDFPLMBX-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.99
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-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700117
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxybenzaldehyde
CID 1276566
3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde
CID 79172323
3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde
CID 20985728
3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile
CID 28690182
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine
CID 66418101
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid
CID 66418341
3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde
CID 60886226
7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66417199
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-(2-methylphenyl)acetamide
CID 1008844
3-bromo-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxybenzaldehyde
CID 2219723

Frequently Asked Questions

What is the IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde?
The IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde (CID 66417756) is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde.
What is the SMILES notation for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde?
The canonical SMILES for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde is COc1cc(C=O)cc(Br)c1OCC1Cc2ccccc21.
What is the InChIKey of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde?
The InChIKey is WZHRSCBDFPLMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-20-16-7-11(9-19)6-15(18)17(16)21-10-13-8-12-4-2-3-5-14(12)13/h2-7,9,13H,8,10H2,1H3.
What are the key properties of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde?
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde has a molecular weight of 347.21 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde is sourced from PubChem (CID 66417756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).