(3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate

C34H21F3O7 — CID 142737532

IUPAC(3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate
SMILESO=C(Oc1ccc(C(=O)Oc2cccc(C(=O)Oc3cc(F)c(F)c(F)c3)c2)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C34H21F3O7/c35-29-18-28(19-30(36)31(29)37)44-34(40)24-7-4-8-27(17-24)43-33(39)23-11-15-26(16-12-23)42-32(38)22-9-13-25(14-10-22)41-20-21-5-2-1-3-6-21/h1-19H,20H2
InChIKeyINITUCBHPGKJOZ-UHFFFAOYSA-N
MW598.53 g/mol
LogP7.34
Rot. Bonds9

About (3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate

(3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate (PubChem CID 142737532) has the molecular formula C34H21F3O7 and a molecular weight of 598.53 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate
PubChem CID142737532
Molecular FormulaC34H21F3O7
Molecular Weight598.53 g/mol
Exact Mass598.12
IUPAC Name(3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate
SMILESO=C(Oc1ccc(C(=O)Oc2cccc(C(=O)Oc3cc(F)c(F)c(F)c3)c2)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C34H21F3O7/c35-29-18-28(19-30(36)31(29)37)44-34(40)24-7-4-8-27(17-24)43-33(39)23-11-15-26(16-12-23)42-32(38)22-9-13-25(14-10-22)41-20-21-5-2-1-3-6-21/h1-19H,20H2
InChIKeyINITUCBHPGKJOZ-UHFFFAOYSA-N
XLogP7.34
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.53
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-[(4-propylphenoxy)methyl]benzoate
CID 10736361
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
(3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate
CID 145100540
(4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate
CID 20586871
4-phenylmethoxybenzoyl fluoride
CID 154719359
(4-phenylmethoxyphenyl) 2,5-difluorobenzoate
CID 91699651
(3,4,5-trifluorophenyl) naphthalene-2-carboxylate
CID 151781841
[4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate
CID 11123962
(4-phenylmethoxyphenyl) 4-chloro-2-fluorobenzoate
CID 18204640
[3-(pyridin-3-ylmethoxy)phenyl] benzoate
CID 11460927
phosphane;(3,4,5-trifluorophenyl) 4-hydroxybenzoate
CID 159509262
(3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate
CID 141390157

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate (CID 142737532) is (3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate is O=C(Oc1ccc(C(=O)Oc2cccc(C(=O)Oc3cc(F)c(F)c(F)c3)c2)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate?
The InChIKey is INITUCBHPGKJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21F3O7/c35-29-18-28(19-30(36)31(29)37)44-34(40)24-7-4-8-27(17-24)43-33(39)23-11-15-26(16-12-23)42-32(38)22-9-13-25(14-10-22)41-20-21-5-2-1-3-6-21/h1-19H,20H2.
What are the key properties of (3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate?
(3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate has a molecular weight of 598.53 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate is sourced from PubChem (CID 142737532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).