(4-methoxyphenyl) 2,4,5-trifluoro-3-methoxybenzoate

C15H11F3O4 — CID 91730450

IUPAC(4-methoxyphenyl) 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1ccc(OC(=O)c2cc(F)c(F)c(OC)c2F)cc1
InChIInChI=1S/C15H11F3O4/c1-20-8-3-5-9(6-4-8)22-15(19)10-7-11(16)13(18)14(21-2)12(10)17/h3-7H,1-2H3
InChIKeyXUOVIFLADDYXCT-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.34
Rot. Bonds4

About (4-methoxyphenyl) 2,4,5-trifluoro-3-methoxybenzoate

(4-methoxyphenyl) 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 91730450) has the molecular formula C15H11F3O4 and a molecular weight of 312.24 g/mol. Its IUPAC name is (4-methoxyphenyl) 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID91730450
Molecular FormulaC15H11F3O4
Molecular Weight312.24 g/mol
Exact Mass312.06
IUPAC Name(4-methoxyphenyl) 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1ccc(OC(=O)c2cc(F)c(F)c(OC)c2F)cc1
InChIInChI=1S/C15H11F3O4/c1-20-8-3-5-9(6-4-8)22-15(19)10-7-11(16)13(18)14(21-2)12(10)17/h3-7H,1-2H3
InChIKeyXUOVIFLADDYXCT-UHFFFAOYSA-N
XLogP3.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Phenoxybenzoic acid
CID 19539
3-Phenoxybenzaldehyde
CID 38284
Phenyl benzoate
CID 7169
6-Methoxyflavone
CID 147157
3-Methoxybenzoic Acid
CID 11461
4-Fluoro-3-phenoxybenzoic acid
CID 157032
p-Cresol benzoate
CID 11962
6,3'-Dimethoxyflavone
CID 676293
3-Tolyl phenylacetate
CID 67146
Wzb117
CID 46830365
Ethanone, 1-(3-phenoxyphenyl)-
CID 36249
3-Ethoxybenzoic acid
CID 12126

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of (4-methoxyphenyl) 2,4,5-trifluoro-3-methoxybenzoate (CID 91730450) is (4-methoxyphenyl) 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for (4-methoxyphenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for (4-methoxyphenyl) 2,4,5-trifluoro-3-methoxybenzoate is COc1ccc(OC(=O)c2cc(F)c(F)c(OC)c2F)cc1.
What is the InChIKey of (4-methoxyphenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is XUOVIFLADDYXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O4/c1-20-8-3-5-9(6-4-8)22-15(19)10-7-11(16)13(18)14(21-2)12(10)17/h3-7H,1-2H3.
What are the key properties of (4-methoxyphenyl) 2,4,5-trifluoro-3-methoxybenzoate?
(4-methoxyphenyl) 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 312.24 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 91730450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).