ethyl 4-cyclopentyl-2,6-bis(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]benzoate

C34H28F6O2 — CID 15434646

IUPACethyl 4-cyclopentyl-2,6-bis(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]benzoate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)cc(C2CCCC2)c(C(F)c2ccc(C(F)(F)F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C34H28F6O2/c1-2-42-33(41)31-28(21-9-15-25(35)16-10-21)19-27(20-5-3-4-6-20)30(29(31)22-11-17-26(36)18-12-22)32(37)23-7-13-24(14-8-23)34(38,39)40/h7-20,32H,2-6H2,1H3
InChIKeyLFUUMBFKPKDAPP-UHFFFAOYSA-N
MW582.58 g/mol
LogP10.21
Rot. Bonds7

About ethyl 4-cyclopentyl-2,6-bis(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]benzoate

ethyl 4-cyclopentyl-2,6-bis(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]benzoate (PubChem CID 15434646) has the molecular formula C34H28F6O2 and a molecular weight of 582.58 g/mol. Its IUPAC name is ethyl 4-cyclopentyl-2,6-bis(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-cyclopentyl-2,6-bis(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]benzoate
PubChem CID15434646
Molecular FormulaC34H28F6O2
Molecular Weight582.58 g/mol
Exact Mass582.20
IUPAC Nameethyl 4-cyclopentyl-2,6-bis(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]benzoate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)cc(C2CCCC2)c(C(F)c2ccc(C(F)(F)F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C34H28F6O2/c1-2-42-33(41)31-28(21-9-15-25(35)16-10-21)19-27(20-5-3-4-6-20)30(29(31)22-11-17-26(36)18-12-22)32(37)23-7-13-24(14-8-23)34(38,39)40/h7-20,32H,2-6H2,1H3
InChIKeyLFUUMBFKPKDAPP-UHFFFAOYSA-N
XLogP10.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopentyl-2,6-bis(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]benzoate?
The IUPAC name of ethyl 4-cyclopentyl-2,6-bis(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]benzoate (CID 15434646) is ethyl 4-cyclopentyl-2,6-bis(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]benzoate.
What is the SMILES notation for ethyl 4-cyclopentyl-2,6-bis(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]benzoate?
The canonical SMILES for ethyl 4-cyclopentyl-2,6-bis(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]benzoate is CCOC(=O)c1c(-c2ccc(F)cc2)cc(C2CCCC2)c(C(F)c2ccc(C(F)(F)F)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-cyclopentyl-2,6-bis(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]benzoate?
The InChIKey is LFUUMBFKPKDAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F6O2/c1-2-42-33(41)31-28(21-9-15-25(35)16-10-21)19-27(20-5-3-4-6-20)30(29(31)22-11-17-26(36)18-12-22)32(37)23-7-13-24(14-8-23)34(38,39)40/h7-20,32H,2-6H2,1H3.
What are the key properties of ethyl 4-cyclopentyl-2,6-bis(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]benzoate?
ethyl 4-cyclopentyl-2,6-bis(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]benzoate has a molecular weight of 582.58 g/mol, XLogP of 10.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopentyl-2,6-bis(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]benzoate is sourced from PubChem (CID 15434646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).