(3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate

C28H18F6O4 — CID 145100540

IUPAC(3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate
SMILESO=C(Oc1cc(F)c(F)c(F)c1)c1ccc(Cc2ccc(COCOc3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C28H18F6O4/c29-22-10-20(11-23(30)26(22)33)37-15-36-14-18-3-1-16(2-4-18)9-17-5-7-19(8-6-17)28(35)38-21-12-24(31)27(34)25(32)13-21/h1-8,10-13H,9,14-15H2
InChIKeyJHTFCYRIQOHESP-UHFFFAOYSA-N
MW532.44 g/mol
LogP6.88
Rot. Bonds9

About (3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate

(3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate (PubChem CID 145100540) has the molecular formula C28H18F6O4 and a molecular weight of 532.44 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate
PubChem CID145100540
Molecular FormulaC28H18F6O4
Molecular Weight532.44 g/mol
Exact Mass532.11
IUPAC Name(3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate
SMILESO=C(Oc1cc(F)c(F)c(F)c1)c1ccc(Cc2ccc(COCOc3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C28H18F6O4/c29-22-10-20(11-23(30)26(22)33)37-15-36-14-18-3-1-16(2-4-18)9-17-5-7-19(8-6-17)28(35)38-21-12-24(31)27(34)25(32)13-21/h1-8,10-13H,9,14-15H2
InChIKeyJHTFCYRIQOHESP-UHFFFAOYSA-N
XLogP6.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate with MolForge

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Related Compounds

(3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate
CID 145100529
phosphane;(3,4,5-trifluorophenyl) 4-hydroxybenzoate
CID 159509262
(3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate
CID 142737532
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
(3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate
CID 130443680
(3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate
CID 135235097
(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
CID 159323497
(3,4,5-trifluorophenyl) naphthalene-2-carboxylate
CID 151781841
(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102018013
(3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate
CID 141390157
(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate
CID 54127263
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate (CID 145100540) is (3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate is O=C(Oc1cc(F)c(F)c(F)c1)c1ccc(Cc2ccc(COCOc3cc(F)c(F)c(F)c3)cc2)cc1.
What is the InChIKey of (3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate?
The InChIKey is JHTFCYRIQOHESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6O4/c29-22-10-20(11-23(30)26(22)33)37-15-36-14-18-3-1-16(2-4-18)9-17-5-7-19(8-6-17)28(35)38-21-12-24(31)27(34)25(32)13-21/h1-8,10-13H,9,14-15H2.
What are the key properties of (3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate?
(3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate has a molecular weight of 532.44 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate is sourced from PubChem (CID 145100540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).