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

C30H32F2O3 — CID 58698364

IUPAC(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
SMILESCCOc1c(F)cc(OC(=O)C2CCC(c3ccc(C[C@@H](C)c4ccccc4)cc3)CC2)cc1F
InChIInChI=1S/C30H32F2O3/c1-3-34-29-27(31)18-26(19-28(29)32)35-30(33)25-15-13-24(14-16-25)23-11-9-21(10-12-23)17-20(2)22-7-5-4-6-8-22/h4-12,18-20,24-25H,3,13-17H2,1-2H3/t20-,24?,25?/m1/s1
InChIKeyYFMRYGGDRIGSBW-NWSMCOELSA-N
MW478.58 g/mol
LogP7.59
Rot. Bonds8

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

(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 58698364) has the molecular formula C30H32F2O3 and a molecular weight of 478.58 g/mol. Its IUPAC name is (4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
PubChem CID58698364
Molecular FormulaC30H32F2O3
Molecular Weight478.58 g/mol
Exact Mass478.23
IUPAC Name(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
SMILESCCOc1c(F)cc(OC(=O)C2CCC(c3ccc(C[C@@H](C)c4ccccc4)cc3)CC2)cc1F
InChIInChI=1S/C30H32F2O3/c1-3-34-29-27(31)18-26(19-28(29)32)35-30(33)25-15-13-24(14-16-25)23-11-9-21(10-12-23)17-20(2)22-7-5-4-6-8-22/h4-12,18-20,24-25H,3,13-17H2,1-2H3/t20-,24?,25?/m1/s1
InChIKeyYFMRYGGDRIGSBW-NWSMCOELSA-N
XLogP7.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 57.59
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

(3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 58698280
(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-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698469
[4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate
CID 21053086
(4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21053041
2-ethoxy-1,3-difluoro-5-[4-[2-[4-(2-phenylpropyl)phenyl]ethyl]phenyl]benzene
CID 21052743
1-ethoxy-4-[2-[4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzene
CID 58699027
1-[4-(4-ethoxycyclohexyl)cyclohexyl]-4-(2-phenylpropyl)benzene
CID 21052580
2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)phenyl]benzene
CID 21053127
2-ethoxy-1,3-difluoro-5-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzene
CID 58698774
(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052884

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate (CID 58698364) is (4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate is CCOc1c(F)cc(OC(=O)C2CCC(c3ccc(C[C@@H](C)c4ccccc4)cc3)CC2)cc1F.
What is the InChIKey of (4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate?
The InChIKey is YFMRYGGDRIGSBW-NWSMCOELSA-N. The full InChI is InChI=1S/C30H32F2O3/c1-3-34-29-27(31)18-26(19-28(29)32)35-30(33)25-15-13-24(14-16-25)23-11-9-21(10-12-23)17-20(2)22-7-5-4-6-8-22/h4-12,18-20,24-25H,3,13-17H2,1-2H3/t20-,24?,25?/m1/s1.
What are the key properties of (4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate?
(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 478.58 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58698364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).