(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate

C31H42O2 — CID 58698956

IUPAC(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
SMILESCCCC1CCC(OC(=O)c2ccc(C3CCC(C[C@H](C)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C31H42O2/c1-3-7-24-12-20-30(21-13-24)33-31(32)29-18-16-28(17-19-29)27-14-10-25(11-15-27)22-23(2)26-8-5-4-6-9-26/h4-6,8-9,16-19,23-25,27,30H,3,7,10-15,20-22H2,1-2H3/t23-,24?,25?,27?,30?/m0/s1
InChIKeyVHZKNTGQYSVYSI-PGADRCIQSA-N
MW446.68 g/mol
LogP8.67
Rot. Bonds8

About (4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate

(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate (PubChem CID 58698956) has the molecular formula C31H42O2 and a molecular weight of 446.68 g/mol. Its IUPAC name is (4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate.

Molecular Properties

Compound Name(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
PubChem CID58698956
Molecular FormulaC31H42O2
Molecular Weight446.68 g/mol
Exact Mass446.32
IUPAC Name(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
SMILESCCCC1CCC(OC(=O)c2ccc(C3CCC(C[C@H](C)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C31H42O2/c1-3-7-24-12-20-30(21-13-24)33-31(32)29-18-16-28(17-19-29)27-14-10-25(11-15-27)22-23(2)26-8-5-4-6-9-26/h4-6,8-9,16-19,23-25,27,30H,3,7,10-15,20-22H2,1-2H3/t23-,24?,25?,27?,30?/m0/s1
InChIKeyVHZKNTGQYSVYSI-PGADRCIQSA-N
XLogP8.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate with MolForge

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Related Compounds

[4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699211
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699437
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052884
1-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]-4-propylbenzene
CID 58698224
(3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698191
N-(1-phenylethyl)-4-(4-propylcyclohexyl)benzamide
CID 3577393
1-ethoxy-4-[4-[4-[(2R)-2-phenylpropyl]cyclohexyl]cyclohexyl]benzene
CID 58698888
[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 90180118
3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate
CID 18606933

Frequently Asked Questions

What is the IUPAC name of (4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate?
The IUPAC name of (4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate (CID 58698956) is (4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate.
What is the SMILES notation for (4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate?
The canonical SMILES for (4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate is CCCC1CCC(OC(=O)c2ccc(C3CCC(C[C@H](C)c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of (4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate?
The InChIKey is VHZKNTGQYSVYSI-PGADRCIQSA-N. The full InChI is InChI=1S/C31H42O2/c1-3-7-24-12-20-30(21-13-24)33-31(32)29-18-16-28(17-19-29)27-14-10-25(11-15-27)22-23(2)26-8-5-4-6-9-26/h4-6,8-9,16-19,23-25,27,30H,3,7,10-15,20-22H2,1-2H3/t23-,24?,25?,27?,30?/m0/s1.
What are the key properties of (4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate?
(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate has a molecular weight of 446.68 g/mol, XLogP of 8.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate is sourced from PubChem (CID 58698956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).