[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate

C27H30O2 — CID 70857426

IUPAC[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)O[C@H](CC)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H30O2/c1-3-5-7-10-21-13-15-22(16-14-21)23-17-19-25(20-18-23)27(28)29-26(4-2)24-11-8-6-9-12-24/h6,8-9,11-20,26H,3-5,7,10H2,1-2H3/t26-/m1/s1
InChIKeyZNLGWMIACVJVBD-AREMUKBSSA-N
MW386.54 g/mol
LogP7.39
Rot. Bonds9

About [(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate

[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate (PubChem CID 70857426) has the molecular formula C27H30O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is [(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate.

Molecular Properties

Compound Name[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
PubChem CID70857426
Molecular FormulaC27H30O2
Molecular Weight386.54 g/mol
Exact Mass386.22
IUPAC Name[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)O[C@H](CC)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H30O2/c1-3-5-7-10-21-13-15-22(16-14-21)23-17-19-25(20-18-23)27(28)29-26(4-2)24-11-8-6-9-12-24/h6,8-9,11-20,26H,3-5,7,10H2,1-2H3/t26-/m1/s1
InChIKeyZNLGWMIACVJVBD-AREMUKBSSA-N
XLogP7.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate
CID 54440327
[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate
CID 19742466
1-phenylpropyl 4-pentoxybenzoate
CID 54114898
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
CID 19810078
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
CID 19810112
1-phenylhexyl benzoate
CID 57263824
1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate
CID 54438847
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
bis[(4-pentylphenyl)-phenylmethyl] carbonate
CID 67179392
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
bis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate
CID 143114592

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate?
The IUPAC name of [(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate (CID 70857426) is [(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate.
What is the SMILES notation for [(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate?
The canonical SMILES for [(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate is CCCCCc1ccc(-c2ccc(C(=O)O[C@H](CC)c3ccccc3)cc2)cc1.
What is the InChIKey of [(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate?
The InChIKey is ZNLGWMIACVJVBD-AREMUKBSSA-N. The full InChI is InChI=1S/C27H30O2/c1-3-5-7-10-21-13-15-22(16-14-21)23-17-19-25(20-18-23)27(28)29-26(4-2)24-11-8-6-9-12-24/h6,8-9,11-20,26H,3-5,7,10H2,1-2H3/t26-/m1/s1.
What are the key properties of [(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate?
[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate has a molecular weight of 386.54 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate is sourced from PubChem (CID 70857426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).