[4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate

C30H44F2O4 — CID 18655717

IUPAC[4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate
SMILESCC[C@H](F)C(=O)OC1CCC(CCc2ccc(CCC3CCC(OC(=O)[C@@H](F)CC)CC3)cc2)CC1
InChIInChI=1S/C30H44F2O4/c1-3-27(31)29(33)35-25-17-13-23(14-18-25)11-9-21-5-7-22(8-6-21)10-12-24-15-19-26(20-16-24)36-30(34)28(32)4-2/h5-8,23-28H,3-4,9-20H2,1-2H3/t23?,24?,25?,26?,27-,28-/m0/s1
InChIKeyQSJWACXLJISHHW-RNWILARYSA-N
MW506.67 g/mol
LogP7.25
Rot. Bonds12

About [4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate

[4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate (PubChem CID 18655717) has the molecular formula C30H44F2O4 and a molecular weight of 506.67 g/mol. Its IUPAC name is [4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate.

Molecular Properties

Compound Name[4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate
PubChem CID18655717
Molecular FormulaC30H44F2O4
Molecular Weight506.67 g/mol
Exact Mass506.32
IUPAC Name[4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate
SMILESCC[C@H](F)C(=O)OC1CCC(CCc2ccc(CCC3CCC(OC(=O)[C@@H](F)CC)CC3)cc2)CC1
InChIInChI=1S/C30H44F2O4/c1-3-27(31)29(33)35-25-17-13-23(14-18-25)11-9-21-5-7-22(8-6-21)10-12-24-15-19-26(20-16-24)36-30(34)28(32)4-2/h5-8,23-28H,3-4,9-20H2,1-2H3/t23?,24?,25?,26?,27-,28-/m0/s1
InChIKeyQSJWACXLJISHHW-RNWILARYSA-N
XLogP7.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate?
The IUPAC name of [4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate (CID 18655717) is [4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate.
What is the SMILES notation for [4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate?
The canonical SMILES for [4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate is CC[C@H](F)C(=O)OC1CCC(CCc2ccc(CCC3CCC(OC(=O)[C@@H](F)CC)CC3)cc2)CC1.
What is the InChIKey of [4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate?
The InChIKey is QSJWACXLJISHHW-RNWILARYSA-N. The full InChI is InChI=1S/C30H44F2O4/c1-3-27(31)29(33)35-25-17-13-23(14-18-25)11-9-21-5-7-22(8-6-21)10-12-24-15-19-26(20-16-24)36-30(34)28(32)4-2/h5-8,23-28H,3-4,9-20H2,1-2H3/t23?,24?,25?,26?,27-,28-/m0/s1.
What are the key properties of [4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate?
[4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate has a molecular weight of 506.67 g/mol, XLogP of 7.25, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate is sourced from PubChem (CID 18655717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).