3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde

C17H17BrO3 — CID 882013

IUPAC3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C17H17BrO3/c1-3-20-16-9-14(10-19)8-15(18)17(16)21-11-13-6-4-12(2)5-7-13/h4-10H,3,11H2,1-2H3
InChIKeyGHHOGBRPBUSEMU-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.55
Rot. Bonds6

About 3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde

3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde (PubChem CID 882013) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
PubChem CID882013
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C17H17BrO3/c1-3-20-16-9-14(10-19)8-15(18)17(16)21-11-13-6-4-12(2)5-7-13/h4-10H,3,11H2,1-2H3
InChIKeyGHHOGBRPBUSEMU-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.55
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-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 3273699
1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126214929
3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde
CID 115981974
3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700306
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126172272
3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde
CID 43627017
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663678
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055334
3-bromo-5-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]benzaldehyde
CID 43627063
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17055348
(3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122118
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055367

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde?
The IUPAC name of 3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde (CID 882013) is 3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde?
The canonical SMILES for 3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde is CCOc1cc(C=O)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of 3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde?
The InChIKey is GHHOGBRPBUSEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-3-20-16-9-14(10-19)8-15(18)17(16)21-11-13-6-4-12(2)5-7-13/h4-10H,3,11H2,1-2H3.
What are the key properties of 3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde?
3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde has a molecular weight of 349.22 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde is sourced from PubChem (CID 882013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).