[4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate

C24H32F2O4 — CID 56612652

IUPAC[4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate
SMILESC[C@@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@@H](C)F)CC3)cc2)CC1
InChIInChI=1S/C24H32F2O4/c1-15(25)23(27)29-21-11-7-19(8-12-21)17-3-5-18(6-4-17)20-9-13-22(14-10-20)30-24(28)16(2)26/h3-6,15-16,19-22H,7-14H2,1-2H3/t15-,16-,19?,20?,21?,22?/m1/s1
InChIKeyKFFOZLOHWRUADJ-MINFSZPOSA-N
MW422.51 g/mol
LogP5.54
Rot. Bonds6

About [4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate

[4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate (PubChem CID 56612652) has the molecular formula C24H32F2O4 and a molecular weight of 422.51 g/mol. Its IUPAC name is [4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate.

Molecular Properties

Compound Name[4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate
PubChem CID56612652
Molecular FormulaC24H32F2O4
Molecular Weight422.51 g/mol
Exact Mass422.23
IUPAC Name[4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate
SMILESC[C@@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@@H](C)F)CC3)cc2)CC1
InChIInChI=1S/C24H32F2O4/c1-15(25)23(27)29-21-11-7-19(8-12-21)17-3-5-18(6-4-17)20-9-13-22(14-10-20)30-24(28)16(2)26/h3-6,15-16,19-22H,7-14H2,1-2H3/t15-,16-,19?,20?,21?,22?/m1/s1
InChIKeyKFFOZLOHWRUADJ-MINFSZPOSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate?
The IUPAC name of [4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate (CID 56612652) is [4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate.
What is the SMILES notation for [4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate?
The canonical SMILES for [4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate is C[C@@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@@H](C)F)CC3)cc2)CC1.
What is the InChIKey of [4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate?
The InChIKey is KFFOZLOHWRUADJ-MINFSZPOSA-N. The full InChI is InChI=1S/C24H32F2O4/c1-15(25)23(27)29-21-11-7-19(8-12-21)17-3-5-18(6-4-17)20-9-13-22(14-10-20)30-24(28)16(2)26/h3-6,15-16,19-22H,7-14H2,1-2H3/t15-,16-,19?,20?,21?,22?/m1/s1.
What are the key properties of [4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate?
[4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate has a molecular weight of 422.51 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate is sourced from PubChem (CID 56612652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).