(3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate

C28H17F5O4 — CID 145100529

IUPAC(3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate
SMILESCc1c(F)cc(OC(=O)c2ccc(Cc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C28H17F5O4/c1-15-22(29)11-20(12-23(15)30)36-27(34)18-6-2-16(3-7-18)10-17-4-8-19(9-5-17)28(35)37-21-13-24(31)26(33)25(32)14-21/h2-9,11-14H,10H2,1H3
InChIKeyNMORBVFNQLOOEY-UHFFFAOYSA-N
MW512.43 g/mol
LogP6.72
Rot. Bonds6

About (3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate

(3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate (PubChem CID 145100529) has the molecular formula C28H17F5O4 and a molecular weight of 512.43 g/mol. Its IUPAC name is (3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate.

Molecular Properties

Compound Name(3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate
PubChem CID145100529
Molecular FormulaC28H17F5O4
Molecular Weight512.43 g/mol
Exact Mass512.10
IUPAC Name(3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate
SMILESCc1c(F)cc(OC(=O)c2ccc(Cc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C28H17F5O4/c1-15-22(29)11-20(12-23(15)30)36-27(34)18-6-2-16(3-7-18)10-17-4-8-19(9-5-17)28(35)37-21-13-24(31)26(33)25(32)14-21/h2-9,11-14H,10H2,1H3
InChIKeyNMORBVFNQLOOEY-UHFFFAOYSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate
CID 145100540
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
phosphane;(3,4,5-trifluorophenyl) 4-hydroxybenzoate
CID 159509262
(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
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451
(3,4,5-trifluorophenyl) naphthalene-2-carboxylate
CID 151781841
(3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate
CID 141390157
(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
CID 159323497
(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102018013
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687
(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate
CID 173376214

Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate?
The IUPAC name of (3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate (CID 145100529) is (3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate.
What is the SMILES notation for (3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate?
The canonical SMILES for (3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate is Cc1c(F)cc(OC(=O)c2ccc(Cc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)cc3)cc2)cc1F.
What is the InChIKey of (3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate?
The InChIKey is NMORBVFNQLOOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F5O4/c1-15-22(29)11-20(12-23(15)30)36-27(34)18-6-2-16(3-7-18)10-17-4-8-19(9-5-17)28(35)37-21-13-24(31)26(33)25(32)14-21/h2-9,11-14H,10H2,1H3.
What are the key properties of (3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate?
(3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate has a molecular weight of 512.43 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate is sourced from PubChem (CID 145100529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).