(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate

C29H25F4NO2 — CID 58698083

IUPAC(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
SMILESC[C@@H](CC1CCC(c2cc(F)c(C(=O)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1)c1ccccc1
InChIInChI=1S/C29H25F4NO2/c1-17(19-5-3-2-4-6-19)11-18-7-9-20(10-8-18)21-12-26(32)28(27(33)13-21)29(35)36-22-14-24(30)23(16-34)25(31)15-22/h2-6,12-15,17-18,20H,7-11H2,1H3/t17-,18?,20?/m0/s1
InChIKeyFOSLSYCRQCRJAI-ZJRDLVKKSA-N
MW495.52 g/mol
LogP7.80
Rot. Bonds6

About (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate

(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate (PubChem CID 58698083) has the molecular formula C29H25F4NO2 and a molecular weight of 495.52 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
PubChem CID58698083
Molecular FormulaC29H25F4NO2
Molecular Weight495.52 g/mol
Exact Mass495.18
IUPAC Name(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
SMILESC[C@@H](CC1CCC(c2cc(F)c(C(=O)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1)c1ccccc1
InChIInChI=1S/C29H25F4NO2/c1-17(19-5-3-2-4-6-19)11-18-7-9-20(10-8-18)21-12-26(32)28(27(33)13-21)29(35)36-22-14-24(30)23(16-34)25(31)15-22/h2-6,12-15,17-18,20H,7-11H2,1H3/t17-,18?,20?/m0/s1
InChIKeyFOSLSYCRQCRJAI-ZJRDLVKKSA-N
XLogP7.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698469
2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 58698419
(3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052887
(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052884
2,6-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]ethyl]benzonitrile
CID 58699182
(4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21053041
(3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698101
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698206
(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 58699457
(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699437
(3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698191
2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 58699021

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate (CID 58698083) is (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate is C[C@@H](CC1CCC(c2cc(F)c(C(=O)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1)c1ccccc1.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate?
The InChIKey is FOSLSYCRQCRJAI-ZJRDLVKKSA-N. The full InChI is InChI=1S/C29H25F4NO2/c1-17(19-5-3-2-4-6-19)11-18-7-9-20(10-8-18)21-12-26(32)28(27(33)13-21)29(35)36-22-14-24(30)23(16-34)25(31)15-22/h2-6,12-15,17-18,20H,7-11H2,1H3/t17-,18?,20?/m0/s1.
What are the key properties of (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate?
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate has a molecular weight of 495.52 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate is sourced from PubChem (CID 58698083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).