[4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate

C30H44F2O4 — CID 56622443

IUPAC[4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate
SMILESCCC[C@H](F)C(=O)OC1CCC(CCc2ccc(C3CCC(OC(=O)[C@@H](F)CCC)CC3)cc2)CC1
InChIInChI=1S/C30H44F2O4/c1-3-5-27(31)29(33)35-25-17-11-22(12-18-25)8-7-21-9-13-23(14-10-21)24-15-19-26(20-16-24)36-30(34)28(32)6-4-2/h9-10,13-14,22,24-28H,3-8,11-12,15-20H2,1-2H3/t22?,24?,25?,26?,27-,28-/m0/s1
InChIKeyKDRZFKXTIDPFPA-SBJKRSKYSA-N
MW506.67 g/mol
LogP7.57
Rot. Bonds12

About [4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate

[4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate (PubChem CID 56622443) has the molecular formula C30H44F2O4 and a molecular weight of 506.67 g/mol. Its IUPAC name is [4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate.

Molecular Properties

Compound Name[4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate
PubChem CID56622443
Molecular FormulaC30H44F2O4
Molecular Weight506.67 g/mol
Exact Mass506.32
IUPAC Name[4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate
SMILESCCC[C@H](F)C(=O)OC1CCC(CCc2ccc(C3CCC(OC(=O)[C@@H](F)CCC)CC3)cc2)CC1
InChIInChI=1S/C30H44F2O4/c1-3-5-27(31)29(33)35-25-17-11-22(12-18-25)8-7-21-9-13-23(14-10-21)24-15-19-26(20-16-24)36-30(34)28(32)6-4-2/h9-10,13-14,22,24-28H,3-8,11-12,15-20H2,1-2H3/t22?,24?,25?,26?,27-,28-/m0/s1
InChIKeyKDRZFKXTIDPFPA-SBJKRSKYSA-N
XLogP7.57
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 ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate with MolForge

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Related Compounds

[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56615612
[4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate
CID 18960221
[4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611968
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate
CID 56629118
[4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate
CID 56612652
[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874
[4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609631
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56613621
[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623821
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate?
The IUPAC name of [4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate (CID 56622443) is [4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate.
What is the SMILES notation for [4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate?
The canonical SMILES for [4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate is CCC[C@H](F)C(=O)OC1CCC(CCc2ccc(C3CCC(OC(=O)[C@@H](F)CCC)CC3)cc2)CC1.
What is the InChIKey of [4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate?
The InChIKey is KDRZFKXTIDPFPA-SBJKRSKYSA-N. The full InChI is InChI=1S/C30H44F2O4/c1-3-5-27(31)29(33)35-25-17-11-22(12-18-25)8-7-21-9-13-23(14-10-21)24-15-19-26(20-16-24)36-30(34)28(32)6-4-2/h9-10,13-14,22,24-28H,3-8,11-12,15-20H2,1-2H3/t22?,24?,25?,26?,27-,28-/m0/s1.
What are the key properties of [4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate?
[4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate has a molecular weight of 506.67 g/mol, XLogP of 7.57, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate is sourced from PubChem (CID 56622443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).