[4-(4-propylphenyl)phenyl] 4-propylbenzoate

C25H26O2 — CID 54214420

IUPAC[4-(4-propylphenyl)phenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C25H26O2/c1-3-5-19-7-11-21(12-8-19)22-15-17-24(18-16-22)27-25(26)23-13-9-20(6-4-2)10-14-23/h7-18H,3-6H2,1-2H3
InChIKeyPYDRIXQOQRTUMY-UHFFFAOYSA-N
MW358.48 g/mol
LogP6.48
Rot. Bonds7

About [4-(4-propylphenyl)phenyl] 4-propylbenzoate

[4-(4-propylphenyl)phenyl] 4-propylbenzoate (PubChem CID 54214420) has the molecular formula C25H26O2 and a molecular weight of 358.48 g/mol. Its IUPAC name is [4-(4-propylphenyl)phenyl] 4-propylbenzoate.

Molecular Properties

Compound Name[4-(4-propylphenyl)phenyl] 4-propylbenzoate
PubChem CID54214420
Molecular FormulaC25H26O2
Molecular Weight358.48 g/mol
Exact Mass358.19
IUPAC Name[4-(4-propylphenyl)phenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C25H26O2/c1-3-5-19-7-11-21(12-8-19)22-15-17-24(18-16-22)27-25(26)23-13-9-20(6-4-2)10-14-23/h7-18H,3-6H2,1-2H3
InChIKeyPYDRIXQOQRTUMY-UHFFFAOYSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 56.48
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-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
[4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate
CID 142331748
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-propylphenyl) 4-bromobenzoate
CID 19184745
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
(4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate
CID 22089464

Frequently Asked Questions

What is the IUPAC name of [4-(4-propylphenyl)phenyl] 4-propylbenzoate?
The IUPAC name of [4-(4-propylphenyl)phenyl] 4-propylbenzoate (CID 54214420) is [4-(4-propylphenyl)phenyl] 4-propylbenzoate.
What is the SMILES notation for [4-(4-propylphenyl)phenyl] 4-propylbenzoate?
The canonical SMILES for [4-(4-propylphenyl)phenyl] 4-propylbenzoate is CCCc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-propylphenyl)phenyl] 4-propylbenzoate?
The InChIKey is PYDRIXQOQRTUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O2/c1-3-5-19-7-11-21(12-8-19)22-15-17-24(18-16-22)27-25(26)23-13-9-20(6-4-2)10-14-23/h7-18H,3-6H2,1-2H3.
What are the key properties of [4-(4-propylphenyl)phenyl] 4-propylbenzoate?
[4-(4-propylphenyl)phenyl] 4-propylbenzoate has a molecular weight of 358.48 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylphenyl)phenyl] 4-propylbenzoate is sourced from PubChem (CID 54214420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).