(3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate

C38H55F5O5 — CID 102156209

IUPAC(3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCCCCCCCOc1cc(COC(=O)c2c(F)c(F)c(F)c(F)c2F)cc(OCCCCCCCC)c1OCCCCCCCC
InChIInChI=1S/C38H55F5O5/c1-4-7-10-13-16-19-22-45-29-25-28(27-48-38(44)31-32(39)34(41)36(43)35(42)33(31)40)26-30(46-23-20-17-14-11-8-5-2)37(29)47-24-21-18-15-12-9-6-3/h25-26H,4-24,27H2,1-3H3
InChIKeyIMNZJINPQWMRPJ-UHFFFAOYSA-N
MW686.84 g/mol
LogP11.96
Rot. Bonds27

About (3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate

(3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 102156209) has the molecular formula C38H55F5O5 and a molecular weight of 686.84 g/mol. Its IUPAC name is (3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name(3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID102156209
Molecular FormulaC38H55F5O5
Molecular Weight686.84 g/mol
Exact Mass686.40
IUPAC Name(3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCCCCCCCOc1cc(COC(=O)c2c(F)c(F)c(F)c(F)c2F)cc(OCCCCCCCC)c1OCCCCCCCC
InChIInChI=1S/C38H55F5O5/c1-4-7-10-13-16-19-22-45-29-25-28(27-48-38(44)31-32(39)34(41)36(43)35(42)33(31)40)26-30(46-23-20-17-14-11-8-5-2)37(29)47-24-21-18-15-12-9-6-3/h25-26H,4-24,27H2,1-3H3
InChIKeyIMNZJINPQWMRPJ-UHFFFAOYSA-N
XLogP11.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 102156210
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
[3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate
CID 59683764
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
(Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one
CID 102420334
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of (3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate (CID 102156209) is (3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for (3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for (3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate is CCCCCCCCOc1cc(COC(=O)c2c(F)c(F)c(F)c(F)c2F)cc(OCCCCCCCC)c1OCCCCCCCC.
What is the InChIKey of (3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is IMNZJINPQWMRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55F5O5/c1-4-7-10-13-16-19-22-45-29-25-28(27-48-38(44)31-32(39)34(41)36(43)35(42)33(31)40)26-30(46-23-20-17-14-11-8-5-2)37(29)47-24-21-18-15-12-9-6-3/h25-26H,4-24,27H2,1-3H3.
What are the key properties of (3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
(3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 686.84 g/mol, XLogP of 11.96, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 102156209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).