pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate

C27H30F6O4 — CID 139743594

IUPACpentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate
SMILESCCCCCOC(=O)c1ccc(C(c2cccc(C(=O)OCCCCC)c2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H30F6O4/c1-3-5-7-16-36-23(34)19-12-14-21(15-13-19)25(26(28,29)30,27(31,32)33)22-11-9-10-20(18-22)24(35)37-17-8-6-4-2/h9-15,18H,3-8,16-17H2,1-2H3
InChIKeyFQYQYXFVEWCCIQ-UHFFFAOYSA-N
MW532.52 g/mol
LogP7.79
Rot. Bonds12

About pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate

pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate (PubChem CID 139743594) has the molecular formula C27H30F6O4 and a molecular weight of 532.52 g/mol. Its IUPAC name is pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate.

Molecular Properties

Compound Namepentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate
PubChem CID139743594
Molecular FormulaC27H30F6O4
Molecular Weight532.52 g/mol
Exact Mass532.20
IUPAC Namepentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate
SMILESCCCCCOC(=O)c1ccc(C(c2cccc(C(=O)OCCCCC)c2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H30F6O4/c1-3-5-7-16-36-23(34)19-12-14-21(15-13-19)25(26(28,29)30,27(31,32)33)22-11-9-10-20(18-22)24(35)37-17-8-6-4-2/h9-15,18H,3-8,16-17H2,1-2H3
InChIKeyFQYQYXFVEWCCIQ-UHFFFAOYSA-N
XLogP7.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 3-(trifluoromethyl)benzoate
CID 605694
propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate
CID 139710752
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
tridecyl 4-tert-butylbenzoate
CID 91724016
CID 172820816
CID 172820816
[4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate
CID 101162550
heptadecyl 3-fluorobenzoate
CID 588123
1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91740717
1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91741597
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate?
The IUPAC name of pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate (CID 139743594) is pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate.
What is the SMILES notation for pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate?
The canonical SMILES for pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate is CCCCCOC(=O)c1ccc(C(c2cccc(C(=O)OCCCCC)c2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate?
The InChIKey is FQYQYXFVEWCCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6O4/c1-3-5-7-16-36-23(34)19-12-14-21(15-13-19)25(26(28,29)30,27(31,32)33)22-11-9-10-20(18-22)24(35)37-17-8-6-4-2/h9-15,18H,3-8,16-17H2,1-2H3.
What are the key properties of pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate?
pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate has a molecular weight of 532.52 g/mol, XLogP of 7.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate is sourced from PubChem (CID 139743594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).