(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate

C29H27F2NO2 — CID 58699457

IUPAC(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
SMILESC[C@@H](Cc1ccc(C2CCC(C(=O)Oc3cc(F)c(C#N)c(F)c3)CC2)cc1)c1ccccc1
InChIInChI=1S/C29H27F2NO2/c1-19(21-5-3-2-4-6-21)15-20-7-9-22(10-8-20)23-11-13-24(14-12-23)29(33)34-25-16-27(30)26(18-32)28(31)17-25/h2-10,16-17,19,23-24H,11-15H2,1H3/t19-,23?,24?/m0/s1
InChIKeyHZFCAFXADABASD-HLJPNSHOSA-N
MW459.54 g/mol
LogP7.06
Rot. Bonds6

About (4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate

(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 58699457) has the molecular formula C29H27F2NO2 and a molecular weight of 459.54 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
PubChem CID58699457
Molecular FormulaC29H27F2NO2
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
SMILESC[C@@H](Cc1ccc(C2CCC(C(=O)Oc3cc(F)c(C#N)c(F)c3)CC2)cc1)c1ccccc1
InChIInChI=1S/C29H27F2NO2/c1-19(21-5-3-2-4-6-21)15-20-7-9-22(10-8-20)23-11-13-24(14-12-23)29(33)34-25-16-27(30)26(18-32)28(31)17-25/h2-10,16-17,19,23-24H,11-15H2,1H3/t19-,23?,24?/m0/s1
InChIKeyHZFCAFXADABASD-HLJPNSHOSA-N
XLogP7.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 58698364
(3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 58698280
(4-chloro-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate;(4-cyano-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate;[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate;(3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate;(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate;(3,4,5-trifluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 159921955
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698206
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698083
[4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate
CID 21053086
2,6-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]ethyl]benzonitrile
CID 58699182
2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile
CID 170842069
2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 58698419
(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052884
(4-chloro-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexane-1-carboxylate;(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexane-1-carboxylate;[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexane-1-carboxylate;(3,5-difluoro-4-propylphenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexane-1-carboxylate;(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexane-1-carboxylate;(3,4,5-trifluorophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexane-1-carboxylate
CID 159803945
1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene
CID 21052402

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate (CID 58699457) is (4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate is C[C@@H](Cc1ccc(C2CCC(C(=O)Oc3cc(F)c(C#N)c(F)c3)CC2)cc1)c1ccccc1.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate?
The InChIKey is HZFCAFXADABASD-HLJPNSHOSA-N. The full InChI is InChI=1S/C29H27F2NO2/c1-19(21-5-3-2-4-6-21)15-20-7-9-22(10-8-20)23-11-13-24(14-12-23)29(33)34-25-16-27(30)26(18-32)28(31)17-25/h2-10,16-17,19,23-24H,11-15H2,1H3/t19-,23?,24?/m0/s1.
What are the key properties of (4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate?
(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 7.06, 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) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58699457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).