3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde

C15H11Br2FO3 — CID 43622448

IUPAC3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1OCc1ccc(Br)cc1F
InChIInChI=1S/C15H11Br2FO3/c1-20-14-5-9(7-19)4-12(17)15(14)21-8-10-2-3-11(16)6-13(10)18/h2-7H,8H2,1H3
InChIKeyKNCURIRTQJRVLA-UHFFFAOYSA-N
MW418.06 g/mol
LogP4.75
Rot. Bonds5

About 3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde

3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde (PubChem CID 43622448) has the molecular formula C15H11Br2FO3 and a molecular weight of 418.06 g/mol. Its IUPAC name is 3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde
PubChem CID43622448
Molecular FormulaC15H11Br2FO3
Molecular Weight418.06 g/mol
Exact Mass415.91
IUPAC Name3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1OCc1ccc(Br)cc1F
InChIInChI=1S/C15H11Br2FO3/c1-20-14-5-9(7-19)4-12(17)15(14)21-8-10-2-3-11(16)6-13(10)18/h2-7H,8H2,1H3
InChIKeyKNCURIRTQJRVLA-UHFFFAOYSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.06
LogP ≤ 54.75
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-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 43622437
3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxybenzaldehyde
CID 1276566
1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene
CID 107745679
3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700117
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
4-[[4-[(4-formyl-2,6-dimethoxyphenoxy)methyl]-2,5-dimethoxyphenyl]methoxy]-3,5-dimethoxybenzaldehyde
CID 21037530
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 66528859
2-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 43471698
3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde
CID 60886226
4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxybenzaldehyde
CID 598181
3-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methoxybenzaldehyde
CID 102876852
4-[(2-bromo-5-methoxyphenyl)methoxy]-3,5-difluorobenzaldehyde
CID 79884305

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde?
The IUPAC name of 3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde (CID 43622448) is 3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde.
What is the SMILES notation for 3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde?
The canonical SMILES for 3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde is COc1cc(C=O)cc(Br)c1OCc1ccc(Br)cc1F.
What is the InChIKey of 3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde?
The InChIKey is KNCURIRTQJRVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2FO3/c1-20-14-5-9(7-19)4-12(17)15(14)21-8-10-2-3-11(16)6-13(10)18/h2-7H,8H2,1H3.
What are the key properties of 3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde?
3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde has a molecular weight of 418.06 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde is sourced from PubChem (CID 43622448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).