[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate

C30H38F2O5 — CID 56607554

IUPAC[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(CCc2ccc(OC(=O)c3ccc(OCCC)c(F)c3)cc2)CC1
InChIInChI=1S/C30H38F2O5/c1-3-5-6-26(31)30(34)37-25-16-11-22(12-17-25)8-7-21-9-14-24(15-10-21)36-29(33)23-13-18-28(27(32)20-23)35-19-4-2/h9-10,13-15,18,20,22,25-26H,3-8,11-12,16-17,19H2,1-2H3/t22?,25?,26-/m0/s1
InChIKeySLZJEZQRGDSBOY-BOPKNSRXSA-N
MW516.63 g/mol
LogP7.40
Rot. Bonds13

About [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate

[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate (PubChem CID 56607554) has the molecular formula C30H38F2O5 and a molecular weight of 516.63 g/mol. Its IUPAC name is [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate.

Molecular Properties

Compound Name[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate
PubChem CID56607554
Molecular FormulaC30H38F2O5
Molecular Weight516.63 g/mol
Exact Mass516.27
IUPAC Name[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(CCc2ccc(OC(=O)c3ccc(OCCC)c(F)c3)cc2)CC1
InChIInChI=1S/C30H38F2O5/c1-3-5-6-26(31)30(34)37-25-16-11-22(12-17-25)8-7-21-9-14-24(15-10-21)36-29(33)23-13-18-28(27(32)20-23)35-19-4-2/h9-10,13-15,18,20,22,25-26H,3-8,11-12,16-17,19H2,1-2H3/t22?,25?,26-/m0/s1
InChIKeySLZJEZQRGDSBOY-BOPKNSRXSA-N
XLogP7.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate
CID 56612332
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate
CID 56629118
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56613621
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate
CID 56618678
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate
CID 56619707
[4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate
CID 173349952
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
CID 54558505
[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 54157619
[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623821
[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56615612
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
[4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate
CID 54235132

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate?
The IUPAC name of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate (CID 56607554) is [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate.
What is the SMILES notation for [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate?
The canonical SMILES for [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate is CCCC[C@H](F)C(=O)OC1CCC(CCc2ccc(OC(=O)c3ccc(OCCC)c(F)c3)cc2)CC1.
What is the InChIKey of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate?
The InChIKey is SLZJEZQRGDSBOY-BOPKNSRXSA-N. The full InChI is InChI=1S/C30H38F2O5/c1-3-5-6-26(31)30(34)37-25-16-11-22(12-17-25)8-7-21-9-14-24(15-10-21)36-29(33)23-13-18-28(27(32)20-23)35-19-4-2/h9-10,13-15,18,20,22,25-26H,3-8,11-12,16-17,19H2,1-2H3/t22?,25?,26-/m0/s1.
What are the key properties of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate?
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate has a molecular weight of 516.63 g/mol, XLogP of 7.40, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate is sourced from PubChem (CID 56607554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).