4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde

C15H10F4O3 — CID 842714

IUPAC4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C15H10F4O3/c1-21-12-3-2-8(6-20)4-9(12)7-22-15-13(18)10(16)5-11(17)14(15)19/h2-6H,7H2,1H3
InChIKeySOOBMJKCWOLEOI-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.64
Rot. Bonds5

About 4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde

4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde (PubChem CID 842714) has the molecular formula C15H10F4O3 and a molecular weight of 314.23 g/mol. Its IUPAC name is 4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde
PubChem CID842714
Molecular FormulaC15H10F4O3
Molecular Weight314.23 g/mol
Exact Mass314.06
IUPAC Name4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C15H10F4O3/c1-21-12-3-2-8(6-20)4-9(12)7-22-15-13(18)10(16)5-11(17)14(15)19/h2-6H,7H2,1H3
InChIKeySOOBMJKCWOLEOI-UHFFFAOYSA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-Ethoxybenzaldehyde
CID 24834
1-(4-(Acetyloxy)-3-((acetyloxy)methyl)phenyl)ethanone
CID 154871
Methoxyphenone
CID 38839
4-Phenoxybenzaldehyde
CID 66139
4-Isopropoxybenzaldehyde
CID 250077
Demethoxyencecalin
CID 177040
1-(4-Methoxy-3-methylphenyl)ethan-1-one
CID 24806
4-Propoxybenzaldehyde
CID 79812
2-(Benzyloxy)benzaldehyde
CID 344784
1-[4-(Benzyloxy)phenyl]ethan-1-one
CID 245226
1-[4-[(4-Fluorophenyl)methoxy]phenyl]ethanone
CID 2737276
Benzaldehyde, 4-(phenylmethoxy)-
CID 78109

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde (CID 842714) is 4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde is COc1ccc(C=O)cc1COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde?
The InChIKey is SOOBMJKCWOLEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O3/c1-21-12-3-2-8(6-20)4-9(12)7-22-15-13(18)10(16)5-11(17)14(15)19/h2-6H,7H2,1H3.
What are the key properties of 4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde?
4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde has a molecular weight of 314.23 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzaldehyde is sourced from PubChem (CID 842714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).