3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde

C21H17BrO3 — CID 156873184

IUPAC3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde
SMILESCc1cccc(Oc2c(Br)cccc2C=O)c1OCc1ccccc1
InChIInChI=1S/C21H17BrO3/c1-15-7-5-12-19(20(15)24-14-16-8-3-2-4-9-16)25-21-17(13-23)10-6-11-18(21)22/h2-13H,14H2,1H3
InChIKeyUSBXDIFHEOFKRU-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.94
Rot. Bonds6

About 3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde

3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde (PubChem CID 156873184) has the molecular formula C21H17BrO3 and a molecular weight of 397.27 g/mol. Its IUPAC name is 3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde
PubChem CID156873184
Molecular FormulaC21H17BrO3
Molecular Weight397.27 g/mol
Exact Mass396.04
IUPAC Name3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde
SMILESCc1cccc(Oc2c(Br)cccc2C=O)c1OCc1ccccc1
InChIInChI=1S/C21H17BrO3/c1-15-7-5-12-19(20(15)24-14-16-8-3-2-4-9-16)25-21-17(13-23)10-6-11-18(21)22/h2-13H,14H2,1H3
InChIKeyUSBXDIFHEOFKRU-UHFFFAOYSA-N
XLogP5.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.94
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

2-hydroxy-3-methylbenzaldehyde;3-methyl-2-phenylmethoxybenzaldehyde
CID 158370416
2-bromo-4-methyl-3-phenylmethoxybenzaldehyde
CID 170399941
2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane
CID 177011073
potassium;3-methoxy-2-phenylmethoxybenzaldehyde;hydroxide
CID 160863194
3-bromo-2-[(3-bromophenyl)methoxy]benzaldehyde
CID 55225437
3-(2-methoxyethoxy)-2-phenylmethoxybenzaldehyde
CID 155923644
ethane;2-ethoxy-3-phenylmethoxybenzaldehyde
CID 143384365
2-[(3,5-dimethylphenyl)methoxy]-3-methylbenzaldehyde
CID 112610948
2-phenylmethoxy-3-prop-1-enylbenzaldehyde
CID 139673280
2,3,5,6-tetramethyl-4-phenylmethoxybenzaldehyde
CID 71408995
2-[(2-bromophenyl)methoxy]-3-methoxybenzaldehyde
CID 1253349
methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate
CID 61390817

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde?
The IUPAC name of 3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde (CID 156873184) is 3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde.
What is the SMILES notation for 3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde?
The canonical SMILES for 3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde is Cc1cccc(Oc2c(Br)cccc2C=O)c1OCc1ccccc1.
What is the InChIKey of 3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde?
The InChIKey is USBXDIFHEOFKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO3/c1-15-7-5-12-19(20(15)24-14-16-8-3-2-4-9-16)25-21-17(13-23)10-6-11-18(21)22/h2-13H,14H2,1H3.
What are the key properties of 3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde?
3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde has a molecular weight of 397.27 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde is sourced from PubChem (CID 156873184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).