(2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate

C11H7F5O4 — CID 91721178

IUPAC(2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
SMILESCOc1ccc(OC(=O)C(F)(F)C(F)(F)F)c(C=O)c1
InChIInChI=1S/C11H7F5O4/c1-19-7-2-3-8(6(4-7)5-17)20-9(18)10(12,13)11(14,15)16/h2-5H,1H3
InChIKeyBAFGXVZXNHTPGB-UHFFFAOYSA-N
MW298.16 g/mol
LogP2.61
Rot. Bonds4

About (2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate

(2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91721178) has the molecular formula C11H7F5O4 and a molecular weight of 298.16 g/mol. Its IUPAC name is (2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
PubChem CID91721178
Molecular FormulaC11H7F5O4
Molecular Weight298.16 g/mol
Exact Mass298.03
IUPAC Name(2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
SMILESCOc1ccc(OC(=O)C(F)(F)C(F)(F)F)c(C=O)c1
InChIInChI=1S/C11H7F5O4/c1-19-7-2-3-8(6(4-7)5-17)20-9(18)10(12,13)11(14,15)16/h2-5H,1H3
InChIKeyBAFGXVZXNHTPGB-UHFFFAOYSA-N
XLogP2.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 91741492
(4-fluoro-2-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 91717601
[3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91745219
[5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710808
cyclopentyl (2-formyl-4-methoxyphenyl) carbonate
CID 87274069
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
(3-formyl-4-methoxyphenyl) 2-methylprop-2-enoate
CID 22153350
2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde
CID 60884654
tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate
CID 23159349
5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
CID 61490800
2-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922402
(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392

Frequently Asked Questions

What is the IUPAC name of (2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate (CID 91721178) is (2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate is COc1ccc(OC(=O)C(F)(F)C(F)(F)F)c(C=O)c1.
What is the InChIKey of (2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is BAFGXVZXNHTPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5O4/c1-19-7-2-3-8(6(4-7)5-17)20-9(18)10(12,13)11(14,15)16/h2-5H,1H3.
What are the key properties of (2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate?
(2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 298.16 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91721178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).