(3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate

C31H33F3O2 — CID 58698101

IUPAC(3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
SMILESCCCc1c(F)cc(OC(=O)c2ccc(C3CCC(C[C@@H](C)c4ccccc4)CC3)cc2F)cc1F
InChIInChI=1S/C31H33F3O2/c1-3-7-26-29(33)18-25(19-30(26)34)36-31(35)27-15-14-24(17-28(27)32)23-12-10-21(11-13-23)16-20(2)22-8-5-4-6-9-22/h4-6,8-9,14-15,17-21,23H,3,7,10-13,16H2,1-2H3/t20-,21?,23?/m1/s1
InChIKeyWFPKAUFTJUAIND-HVIUMASTSA-N
MW494.60 g/mol
LogP8.74
Rot. Bonds8

About (3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate

(3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate (PubChem CID 58698101) has the molecular formula C31H33F3O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is (3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate.

Molecular Properties

Compound Name(3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
PubChem CID58698101
Molecular FormulaC31H33F3O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name(3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
SMILESCCCc1c(F)cc(OC(=O)c2ccc(C3CCC(C[C@@H](C)c4ccccc4)CC3)cc2F)cc1F
InChIInChI=1S/C31H33F3O2/c1-3-7-26-29(33)18-25(19-30(26)34)36-31(35)27-15-14-24(17-28(27)32)23-12-10-21(11-13-23)16-20(2)22-8-5-4-6-9-22/h4-6,8-9,14-15,17-21,23H,3,7,10-13,16H2,1-2H3/t20-,21?,23?/m1/s1
InChIKeyWFPKAUFTJUAIND-HVIUMASTSA-N
XLogP8.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052887
(4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21053041
(3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698191
(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052884
(4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698469
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698083
ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 91162362
(3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 58698280
2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]phenol
CID 71102900
[3,5-difluoro-4-(trifluoromethyl)phenyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54352039
[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 170842251
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate
CID 162555838

Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate?
The IUPAC name of (3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate (CID 58698101) is (3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate.
What is the SMILES notation for (3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate?
The canonical SMILES for (3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate is CCCc1c(F)cc(OC(=O)c2ccc(C3CCC(C[C@@H](C)c4ccccc4)CC3)cc2F)cc1F.
What is the InChIKey of (3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate?
The InChIKey is WFPKAUFTJUAIND-HVIUMASTSA-N. The full InChI is InChI=1S/C31H33F3O2/c1-3-7-26-29(33)18-25(19-30(26)34)36-31(35)27-15-14-24(17-28(27)32)23-12-10-21(11-13-23)16-20(2)22-8-5-4-6-9-22/h4-6,8-9,14-15,17-21,23H,3,7,10-13,16H2,1-2H3/t20-,21?,23?/m1/s1.
What are the key properties of (3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate?
(3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate has a molecular weight of 494.60 g/mol, XLogP of 8.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate is sourced from PubChem (CID 58698101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).