(3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate

C31H34F2O2 — CID 58698280

IUPAC(3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
SMILESCCCc1c(F)cc(OC(=O)C2CCC(c3ccc(C[C@@H](C)c4ccccc4)cc3)CC2)cc1F
InChIInChI=1S/C31H34F2O2/c1-3-7-28-29(32)19-27(20-30(28)33)35-31(34)26-16-14-25(15-17-26)24-12-10-22(11-13-24)18-21(2)23-8-5-4-6-9-23/h4-6,8-13,19-21,25-26H,3,7,14-18H2,1-2H3/t21-,25?,26?/m1/s1
InChIKeyTVEYRAFSXXEWGQ-ZUOMXFFYSA-N
MW476.61 g/mol
LogP8.14
Rot. Bonds8

About (3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate

(3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 58698280) has the molecular formula C31H34F2O2 and a molecular weight of 476.61 g/mol. Its IUPAC name is (3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
PubChem CID58698280
Molecular FormulaC31H34F2O2
Molecular Weight476.61 g/mol
Exact Mass476.25
IUPAC Name(3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
SMILESCCCc1c(F)cc(OC(=O)C2CCC(c3ccc(C[C@@H](C)c4ccccc4)cc3)CC2)cc1F
InChIInChI=1S/C31H34F2O2/c1-3-7-28-29(32)19-27(20-30(28)33)35-31(34)26-16-14-25(15-17-26)24-12-10-22(11-13-24)18-21(2)23-8-5-4-6-9-23/h4-6,8-13,19-21,25-26H,3,7,14-18H2,1-2H3/t21-,25?,26?/m1/s1
InChIKeyTVEYRAFSXXEWGQ-ZUOMXFFYSA-N
XLogP8.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 58.14
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

(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 58698364
(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 58699457
(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-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate
CID 21053086
(3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698101
(3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate
CID 21052923
1,3-difluoro-2-[(2R)-2-phenylpropyl]-5-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzene
CID 58698060
(3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698191
1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene
CID 21052402
1-[4-(4-ethoxycyclohexyl)cyclohexyl]-4-(2-phenylpropyl)benzene
CID 21052580
5-[4-(4-chlorophenyl)cyclohexyl]-1,3-difluoro-2-[(2R)-2-phenylpropyl]benzene
CID 58698585
(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052884

Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate?
The IUPAC name of (3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate (CID 58698280) is (3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for (3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate is CCCc1c(F)cc(OC(=O)C2CCC(c3ccc(C[C@@H](C)c4ccccc4)cc3)CC2)cc1F.
What is the InChIKey of (3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate?
The InChIKey is TVEYRAFSXXEWGQ-ZUOMXFFYSA-N. The full InChI is InChI=1S/C31H34F2O2/c1-3-7-28-29(32)19-27(20-30(28)33)35-31(34)26-16-14-25(15-17-26)24-12-10-22(11-13-24)18-21(2)23-8-5-4-6-9-23/h4-6,8-13,19-21,25-26H,3,7,14-18H2,1-2H3/t21-,25?,26?/m1/s1.
What are the key properties of (3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate?
(3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 476.61 g/mol, XLogP of 8.14, 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) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58698280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).