2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde

C16H10F4O3 — CID 54409567

IUPAC2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde
SMILESCOc1c(F)c(F)c(Cc2ccc(C(=O)C=O)cc2)c(F)c1F
InChIInChI=1S/C16H10F4O3/c1-23-16-14(19)12(17)10(13(18)15(16)20)6-8-2-4-9(5-3-8)11(22)7-21/h2-5,7H,6H2,1H3
InChIKeyVTDHJCWQVHRKLM-UHFFFAOYSA-N
MW326.25 g/mol
LogP3.22
Rot. Bonds5

About 2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde

2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde (PubChem CID 54409567) has the molecular formula C16H10F4O3 and a molecular weight of 326.25 g/mol. Its IUPAC name is 2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde
PubChem CID54409567
Molecular FormulaC16H10F4O3
Molecular Weight326.25 g/mol
Exact Mass326.06
IUPAC Name2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde
SMILESCOc1c(F)c(F)c(Cc2ccc(C(=O)C=O)cc2)c(F)c1F
InChIInChI=1S/C16H10F4O3/c1-23-16-14(19)12(17)10(13(18)15(16)20)6-8-2-4-9(5-3-8)11(22)7-21/h2-5,7H,6H2,1H3
InChIKeyVTDHJCWQVHRKLM-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone
CID 19967831
(E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-en-1-one
CID 102199778
2-[4-[(4-fluorophenyl)methoxy]phenyl]-2-oxoacetaldehyde
CID 13340101
2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde
CID 39233741
2,3,5,6-tetrafluoro-4-methoxybenzaldehyde
CID 91620939
2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde
CID 102006088
methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate
CID 69324670
2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde
CID 83529774
[4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid
CID 132968810
methyl 4-[(3,4,5-trimethoxyphenyl)methyl]benzoate
CID 19861876
3-(2,4,5-trifluoro-3-methoxyphenyl)propanal
CID 117117805
(2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate
CID 86091811

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde?
The IUPAC name of 2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde (CID 54409567) is 2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde.
What is the SMILES notation for 2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde?
The canonical SMILES for 2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde is COc1c(F)c(F)c(Cc2ccc(C(=O)C=O)cc2)c(F)c1F.
What is the InChIKey of 2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde?
The InChIKey is VTDHJCWQVHRKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4O3/c1-23-16-14(19)12(17)10(13(18)15(16)20)6-8-2-4-9(5-3-8)11(22)7-21/h2-5,7H,6H2,1H3.
What are the key properties of 2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde?
2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde has a molecular weight of 326.25 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde is sourced from PubChem (CID 54409567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).