(3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate

C34H28F6O3 — CID 135235097

IUPAC(3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate
SMILESO=C(Cc1cc(F)c(F)c(F)c1)c1ccc(CCCCCCCc2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C34H28F6O3/c35-27-16-23(17-28(36)32(27)39)18-31(41)24-12-8-21(9-13-24)6-4-2-1-3-5-7-22-10-14-25(15-11-22)34(42)43-26-19-29(37)33(40)30(38)20-26/h8-17,19-20H,1-7,18H2
InChIKeyJEGQNPXCMXGHOM-UHFFFAOYSA-N
MW598.58 g/mol
LogP8.90
Rot. Bonds13

About (3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate

(3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate (PubChem CID 135235097) has the molecular formula C34H28F6O3 and a molecular weight of 598.58 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate
PubChem CID135235097
Molecular FormulaC34H28F6O3
Molecular Weight598.58 g/mol
Exact Mass598.19
IUPAC Name(3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate
SMILESO=C(Cc1cc(F)c(F)c(F)c1)c1ccc(CCCCCCCc2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C34H28F6O3/c35-27-16-23(17-28(36)32(27)39)18-31(41)24-12-8-21(9-13-24)6-4-2-1-3-5-7-22-10-14-25(15-11-22)34(42)43-26-19-29(37)33(40)30(38)20-26/h8-17,19-20H,1-7,18H2
InChIKeyJEGQNPXCMXGHOM-UHFFFAOYSA-N
XLogP8.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.58
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate
CID 130443680
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
(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
(4-heptylphenyl) 4-hexanoylbenzoate
CID 86135918
(3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate
CID 145100540
(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
CID 158281240
[3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 158660178
[3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate
CID 21246980
[3-fluoro-4-(5-hexylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 21246992
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
CID 159323497

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate (CID 135235097) is (3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate is O=C(Cc1cc(F)c(F)c(F)c1)c1ccc(CCCCCCCc2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)cc1.
What is the InChIKey of (3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate?
The InChIKey is JEGQNPXCMXGHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F6O3/c35-27-16-23(17-28(36)32(27)39)18-31(41)24-12-8-21(9-13-24)6-4-2-1-3-5-7-22-10-14-25(15-11-22)34(42)43-26-19-29(37)33(40)30(38)20-26/h8-17,19-20H,1-7,18H2.
What are the key properties of (3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate?
(3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate has a molecular weight of 598.58 g/mol, XLogP of 8.90, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate is sourced from PubChem (CID 135235097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).