(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate

C30H33F3O3 — CID 159323497

IUPAC(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
SMILESCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C30H33F3O3/c1-2-3-4-5-6-7-8-9-10-19-35-25-17-15-23(16-18-25)22-11-13-24(14-12-22)30(34)36-26-20-27(31)29(33)28(32)21-26/h11-18,20-21H,2-10,19H2,1H3
InChIKeyBFVYEBVDBJSWJU-UHFFFAOYSA-N
MW498.59 g/mol
LogP8.90
Rot. Bonds14

About (3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate

(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate (PubChem CID 159323497) has the molecular formula C30H33F3O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
PubChem CID159323497
Molecular FormulaC30H33F3O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
SMILESCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C30H33F3O3/c1-2-3-4-5-6-7-8-9-10-19-35-25-17-15-23(16-18-25)22-11-13-24(14-12-22)30(34)36-26-20-27(31)29(33)28(32)21-26/h11-18,20-21H,2-10,19H2,1H3
InChIKeyBFVYEBVDBJSWJU-UHFFFAOYSA-N
XLogP8.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
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-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102018013
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate (CID 159323497) is (3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate is CCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)cc1.
What is the InChIKey of (3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate?
The InChIKey is BFVYEBVDBJSWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3O3/c1-2-3-4-5-6-7-8-9-10-19-35-25-17-15-23(16-18-25)22-11-13-24(14-12-22)30(34)36-26-20-27(31)29(33)28(32)21-26/h11-18,20-21H,2-10,19H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate?
(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate has a molecular weight of 498.59 g/mol, XLogP of 8.90, 14 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-(4-undecoxyphenyl)benzoate is sourced from PubChem (CID 159323497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).