3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde

C16H15BrO3 — CID 60778594

IUPAC3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1COc1ccc(C)cc1Br
InChIInChI=1S/C16H15BrO3/c1-11-3-5-16(14(17)7-11)20-10-13-8-12(9-18)4-6-15(13)19-2/h3-9H,10H2,1-2H3
InChIKeyYCRNLHJVNPAVRY-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.16
Rot. Bonds5

About 3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde

3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde (PubChem CID 60778594) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde
PubChem CID60778594
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1COc1ccc(C)cc1Br
InChIInChI=1S/C16H15BrO3/c1-11-3-5-16(14(17)7-11)20-10-13-8-12(9-18)4-6-15(13)19-2/h3-9H,10H2,1-2H3
InChIKeyYCRNLHJVNPAVRY-UHFFFAOYSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.16
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-[(2-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 818604
3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760374
4-methoxy-3-[(2-methoxyphenyl)methoxy]benzaldehyde
CID 60666587
3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde
CID 673672
4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde
CID 590887
5-chloro-2-[(2-methoxy-5-methylphenyl)methoxy]benzaldehyde
CID 60734242
2-[(5-chloro-2-methoxyphenyl)methoxy]-5-methylbenzaldehyde
CID 63324787
3-[(3-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 3503454
3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde
CID 60778710
4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482394
3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
2-bromo-1-[(2,5-dimethylphenyl)methoxy]-4-methoxybenzene
CID 104707496

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde (CID 60778594) is 3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1COc1ccc(C)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde?
The InChIKey is YCRNLHJVNPAVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-11-3-5-16(14(17)7-11)20-10-13-8-12(9-18)4-6-15(13)19-2/h3-9H,10H2,1-2H3.
What are the key properties of 3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde?
3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde has a molecular weight of 335.20 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 60778594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).