(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate

C30H37F2NO3 — CID 54518181

IUPAC(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
SMILESCCCCCCCCCC1CCC(COc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C30H37F2NO3/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)21-35-25-16-17-27(29(32)18-25)30(34)36-26-15-14-24(20-33)28(31)19-26/h14-19,22-23H,2-13,21H2,1H3
InChIKeyYNWMGDDAGLLEOS-UHFFFAOYSA-N
MW497.63 g/mol
LogP8.38
Rot. Bonds13

About (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate

(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate (PubChem CID 54518181) has the molecular formula C30H37F2NO3 and a molecular weight of 497.63 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
PubChem CID54518181
Molecular FormulaC30H37F2NO3
Molecular Weight497.63 g/mol
Exact Mass497.27
IUPAC Name(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
SMILESCCCCCCCCCC1CCC(COc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C30H37F2NO3/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)21-35-25-16-17-27(29(32)18-25)30(34)36-26-15-14-24(20-33)28(31)19-26/h14-19,22-23H,2-13,21H2,1H3
InChIKeyYNWMGDDAGLLEOS-UHFFFAOYSA-N
XLogP8.38
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54228332
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate
CID 139708789
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985
(4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708811
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
CID 70254553
(4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
CID 22124117
(4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
CID 20808016

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate (CID 54518181) is (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate is CCCCCCCCCC1CCC(COc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate?
The InChIKey is YNWMGDDAGLLEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2NO3/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)21-35-25-16-17-27(29(32)18-25)30(34)36-26-15-14-24(20-33)28(31)19-26/h14-19,22-23H,2-13,21H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate?
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate has a molecular weight of 497.63 g/mol, XLogP of 8.38, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate is sourced from PubChem (CID 54518181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).