[4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate

C38H52FNO5 — CID 54235132

IUPAC[4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1C#N
InChIInChI=1S/C38H52FNO5/c1-3-5-7-8-9-10-11-12-13-14-26-43-36-25-20-31(27-32(36)28-40)37(41)44-33-21-16-29(17-22-33)30-18-23-34(24-19-30)45-38(42)35(39)15-6-4-2/h16-17,20-22,25,27,30,34-35H,3-15,18-19,23-24,26H2,1-2H3/t30?,34?,35-/m0/s1
InChIKeyQMAHCQXBDIMKEX-DMFXSKRRSA-N
MW621.83 g/mol
LogP10.17
Rot. Bonds20

About [4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate

[4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate (PubChem CID 54235132) has the molecular formula C38H52FNO5 and a molecular weight of 621.83 g/mol. Its IUPAC name is [4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate.

Molecular Properties

Compound Name[4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate
PubChem CID54235132
Molecular FormulaC38H52FNO5
Molecular Weight621.83 g/mol
Exact Mass621.38
IUPAC Name[4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1C#N
InChIInChI=1S/C38H52FNO5/c1-3-5-7-8-9-10-11-12-13-14-26-43-36-25-20-31(27-32(36)28-40)37(41)44-33-21-16-29(17-22-33)30-18-23-34(24-19-30)45-38(42)35(39)15-6-4-2/h16-17,20-22,25,27,30,34-35H,3-15,18-19,23-24,26H2,1-2H3/t30?,34?,35-/m0/s1
InChIKeyQMAHCQXBDIMKEX-DMFXSKRRSA-N
XLogP10.17
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate with MolForge

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Related Compounds

[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609277
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
CID 18960278
[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624090
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567
[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate
CID 56607554
(4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate
CID 19847106
[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56607354
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate
CID 56629118

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate?
The IUPAC name of [4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate (CID 54235132) is [4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate.
What is the SMILES notation for [4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate?
The canonical SMILES for [4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1C#N.
What is the InChIKey of [4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate?
The InChIKey is QMAHCQXBDIMKEX-DMFXSKRRSA-N. The full InChI is InChI=1S/C38H52FNO5/c1-3-5-7-8-9-10-11-12-13-14-26-43-36-25-20-31(27-32(36)28-40)37(41)44-33-21-16-29(17-22-33)30-18-23-34(24-19-30)45-38(42)35(39)15-6-4-2/h16-17,20-22,25,27,30,34-35H,3-15,18-19,23-24,26H2,1-2H3/t30?,34?,35-/m0/s1.
What are the key properties of [4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate?
[4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate has a molecular weight of 621.83 g/mol, XLogP of 10.17, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate is sourced from PubChem (CID 54235132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).