[4-[3-fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate

C32H47F3O4 — CID 18960164

IUPAC[4-[3-fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate
SMILESCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCC)CC3)c(F)c2)CC1
InChIInChI=1S/C32H47F3O4/c1-3-5-7-9-28(33)31(36)38-25-16-11-22(12-17-25)24-15-20-27(30(35)21-24)23-13-18-26(19-14-23)39-32(37)29(34)10-8-6-4-2/h15,20-23,25-26,28-29H,3-14,16-19H2,1-2H3
InChIKeyRKYUJZOYJGLVTO-UHFFFAOYSA-N
MW552.72 g/mol
LogP8.80
Rot. Bonds14

About [4-[3-fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate

[4-[3-fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate (PubChem CID 18960164) has the molecular formula C32H47F3O4 and a molecular weight of 552.72 g/mol. Its IUPAC name is [4-[3-fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate.

Molecular Properties

Compound Name[4-[3-fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate
PubChem CID18960164
Molecular FormulaC32H47F3O4
Molecular Weight552.72 g/mol
Exact Mass552.34
IUPAC Name[4-[3-fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate
SMILESCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCC)CC3)c(F)c2)CC1
InChIInChI=1S/C32H47F3O4/c1-3-5-7-9-28(33)31(36)38-25-16-11-22(12-17-25)24-15-20-27(30(35)21-24)23-13-18-26(19-14-23)39-32(37)29(34)10-8-6-4-2/h15,20-23,25-26,28-29H,3-14,16-19H2,1-2H3
InChIKeyRKYUJZOYJGLVTO-UHFFFAOYSA-N
XLogP8.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 58.80
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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Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate?
The IUPAC name of [4-[3-fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate (CID 18960164) is [4-[3-fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate.
What is the SMILES notation for [4-[3-fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate?
The canonical SMILES for [4-[3-fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate is CCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCC)CC3)c(F)c2)CC1.
What is the InChIKey of [4-[3-fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate?
The InChIKey is RKYUJZOYJGLVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47F3O4/c1-3-5-7-9-28(33)31(36)38-25-16-11-22(12-17-25)24-15-20-27(30(35)21-24)23-13-18-26(19-14-23)39-32(37)29(34)10-8-6-4-2/h15,20-23,25-26,28-29H,3-14,16-19H2,1-2H3.
What are the key properties of [4-[3-fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate?
[4-[3-fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate has a molecular weight of 552.72 g/mol, XLogP of 8.80, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate is sourced from PubChem (CID 18960164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).