[2-[3-ethyl-4-[2-[4-(4-fluorobutyl)phenyl]ethyl]phenyl]-3-hydroxypropyl] 2-(trifluoromethyl)prop-2-enoate

C27H32F4O3 — CID 134246670

IUPAC[2-[3-ethyl-4-[2-[4-(4-fluorobutyl)phenyl]ethyl]phenyl]-3-hydroxypropyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCC(CO)c1ccc(CCc2ccc(CCCCF)cc2)c(CC)c1)C(F)(F)F
InChIInChI=1S/C27H32F4O3/c1-3-22-16-24(25(17-32)18-34-26(33)19(2)27(29,30)31)14-13-23(22)12-11-21-9-7-20(8-10-21)6-4-5-15-28/h7-10,13-14,16,25,32H,2-6,11-12,15,17-18H2,1H3
InChIKeyOGNXTZZRTQAUAH-UHFFFAOYSA-N
MW480.54 g/mol
LogP6.06
Rot. Bonds13

About [2-[3-ethyl-4-[2-[4-(4-fluorobutyl)phenyl]ethyl]phenyl]-3-hydroxypropyl] 2-(trifluoromethyl)prop-2-enoate

[2-[3-ethyl-4-[2-[4-(4-fluorobutyl)phenyl]ethyl]phenyl]-3-hydroxypropyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 134246670) has the molecular formula C27H32F4O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is [2-[3-ethyl-4-[2-[4-(4-fluorobutyl)phenyl]ethyl]phenyl]-3-hydroxypropyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[3-ethyl-4-[2-[4-(4-fluorobutyl)phenyl]ethyl]phenyl]-3-hydroxypropyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID134246670
Molecular FormulaC27H32F4O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name[2-[3-ethyl-4-[2-[4-(4-fluorobutyl)phenyl]ethyl]phenyl]-3-hydroxypropyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCC(CO)c1ccc(CCc2ccc(CCCCF)cc2)c(CC)c1)C(F)(F)F
InChIInChI=1S/C27H32F4O3/c1-3-22-16-24(25(17-32)18-34-26(33)19(2)27(29,30)31)14-13-23(22)12-11-21-9-7-20(8-10-21)6-4-5-15-28/h7-10,13-14,16,25,32H,2-6,11-12,15,17-18H2,1H3
InChIKeyOGNXTZZRTQAUAH-UHFFFAOYSA-N
XLogP6.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-ethyl-4-[2-[4-(4-fluorobutyl)phenyl]ethyl]phenyl]-3-hydroxypropyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-[3-ethyl-4-[2-[4-(4-fluorobutyl)phenyl]ethyl]phenyl]-3-hydroxypropyl] 2-(trifluoromethyl)prop-2-enoate (CID 134246670) is [2-[3-ethyl-4-[2-[4-(4-fluorobutyl)phenyl]ethyl]phenyl]-3-hydroxypropyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-[3-ethyl-4-[2-[4-(4-fluorobutyl)phenyl]ethyl]phenyl]-3-hydroxypropyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-[3-ethyl-4-[2-[4-(4-fluorobutyl)phenyl]ethyl]phenyl]-3-hydroxypropyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OCC(CO)c1ccc(CCc2ccc(CCCCF)cc2)c(CC)c1)C(F)(F)F.
What is the InChIKey of [2-[3-ethyl-4-[2-[4-(4-fluorobutyl)phenyl]ethyl]phenyl]-3-hydroxypropyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is OGNXTZZRTQAUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4O3/c1-3-22-16-24(25(17-32)18-34-26(33)19(2)27(29,30)31)14-13-23(22)12-11-21-9-7-20(8-10-21)6-4-5-15-28/h7-10,13-14,16,25,32H,2-6,11-12,15,17-18H2,1H3.
What are the key properties of [2-[3-ethyl-4-[2-[4-(4-fluorobutyl)phenyl]ethyl]phenyl]-3-hydroxypropyl] 2-(trifluoromethyl)prop-2-enoate?
[2-[3-ethyl-4-[2-[4-(4-fluorobutyl)phenyl]ethyl]phenyl]-3-hydroxypropyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 480.54 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-ethyl-4-[2-[4-(4-fluorobutyl)phenyl]ethyl]phenyl]-3-hydroxypropyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 134246670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).