(3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate

C44H67F5O5 — CID 102156210

IUPAC(3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCCCCCCCCCOc1cc(COC(=O)c2c(F)c(F)c(F)c(F)c2F)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C44H67F5O5/c1-4-7-10-13-16-19-22-25-28-51-35-31-34(33-54-44(50)37-38(45)40(47)42(49)41(48)39(37)46)32-36(52-29-26-23-20-17-14-11-8-5-2)43(35)53-30-27-24-21-18-15-12-9-6-3/h31-32H,4-30,33H2,1-3H3
InChIKeyVLOQATBKJRSXDL-UHFFFAOYSA-N
MW771.00 g/mol
LogP14.30
Rot. Bonds33

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

(3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 102156210) has the molecular formula C44H67F5O5 and a molecular weight of 771.00 g/mol. Its IUPAC name is (3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name(3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID102156210
Molecular FormulaC44H67F5O5
Molecular Weight771.00 g/mol
Exact Mass770.49
IUPAC Name(3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCCCCCCCCCOc1cc(COC(=O)c2c(F)c(F)c(F)c(F)c2F)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C44H67F5O5/c1-4-7-10-13-16-19-22-25-28-51-35-31-34(33-54-44(50)37-38(45)40(47)42(49)41(48)39(37)46)32-36(52-29-26-23-20-17-14-11-8-5-2)43(35)53-30-27-24-21-18-15-12-9-6-3/h31-32H,4-30,33H2,1-3H3
InChIKeyVLOQATBKJRSXDL-UHFFFAOYSA-N
XLogP14.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.00
LogP ≤ 514.30
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

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5-ethyl-1,2,3-triheptoxybenzene
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[3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate
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(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
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1,2,3-tri(icosoxy)-5-propylbenzene
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1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677

Frequently Asked Questions

What is the IUPAC name of (3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of (3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate (CID 102156210) is (3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for (3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for (3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate is CCCCCCCCCCOc1cc(COC(=O)c2c(F)c(F)c(F)c(F)c2F)cc(OCCCCCCCCCC)c1OCCCCCCCCCC.
What is the InChIKey of (3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is VLOQATBKJRSXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H67F5O5/c1-4-7-10-13-16-19-22-25-28-51-35-31-34(33-54-44(50)37-38(45)40(47)42(49)41(48)39(37)46)32-36(52-29-26-23-20-17-14-11-8-5-2)43(35)53-30-27-24-21-18-15-12-9-6-3/h31-32H,4-30,33H2,1-3H3.
What are the key properties of (3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
(3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 771.00 g/mol, XLogP of 14.30, 33 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 102156210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).