(4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate

C29H34F3NO3 — CID 22124117

IUPAC(4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
SMILESCCCCCCCCC1CCC(COc2c(F)cc(C(=O)Oc3ccc(C#N)cc3)c(F)c2F)CC1
InChIInChI=1S/C29H34F3NO3/c1-2-3-4-5-6-7-8-20-9-11-22(12-10-20)19-35-28-25(30)17-24(26(31)27(28)32)29(34)36-23-15-13-21(18-33)14-16-23/h13-17,20,22H,2-12,19H2,1H3
InChIKeyHQOVXRANXKOEIC-UHFFFAOYSA-N
MW501.59 g/mol
LogP8.13
Rot. Bonds12

About (4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate

(4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate (PubChem CID 22124117) has the molecular formula C29H34F3NO3 and a molecular weight of 501.59 g/mol. Its IUPAC name is (4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
PubChem CID22124117
Molecular FormulaC29H34F3NO3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name(4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
SMILESCCCCCCCCC1CCC(COc2c(F)cc(C(=O)Oc3ccc(C#N)cc3)c(F)c2F)CC1
InChIInChI=1S/C29H34F3NO3/c1-2-3-4-5-6-7-8-20-9-11-22(12-10-20)19-35-28-25(30)17-24(26(31)27(28)32)29(34)36-23-15-13-21(18-33)14-16-23/h13-17,20,22H,2-12,19H2,1H3
InChIKeyHQOVXRANXKOEIC-UHFFFAOYSA-N
XLogP8.13
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
CID 54518181
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54228332
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
(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-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
CID 70254553
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate
CID 54397868
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
(4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate
CID 22124065
(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67946216
(4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
CID 20808076
(4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54002942

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate?
The IUPAC name of (4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate (CID 22124117) is (4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate.
What is the SMILES notation for (4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate?
The canonical SMILES for (4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate is CCCCCCCCC1CCC(COc2c(F)cc(C(=O)Oc3ccc(C#N)cc3)c(F)c2F)CC1.
What is the InChIKey of (4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate?
The InChIKey is HQOVXRANXKOEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO3/c1-2-3-4-5-6-7-8-20-9-11-22(12-10-20)19-35-28-25(30)17-24(26(31)27(28)32)29(34)36-23-15-13-21(18-33)14-16-23/h13-17,20,22H,2-12,19H2,1H3.
What are the key properties of (4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate?
(4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate has a molecular weight of 501.59 g/mol, XLogP of 8.13, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2,3,5-trifluoro-4-[(4-octylcyclohexyl)methoxy]benzoate is sourced from PubChem (CID 22124117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).