methyl 4-[4-(4-propylphenyl)phenyl]benzoate

C23H22O2 — CID 142331537

IUPACmethyl 4-[4-(4-propylphenyl)phenyl]benzoate
SMILESCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C23H22O2/c1-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-15-22(16-14-21)23(24)25-2/h5-16H,3-4H2,1-2H3
InChIKeyWSJDAQMGJQEGSQ-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.76
Rot. Bonds5

About methyl 4-[4-(4-propylphenyl)phenyl]benzoate

methyl 4-[4-(4-propylphenyl)phenyl]benzoate (PubChem CID 142331537) has the molecular formula C23H22O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 4-[4-(4-propylphenyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-propylphenyl)phenyl]benzoate
PubChem CID142331537
Molecular FormulaC23H22O2
Molecular Weight330.43 g/mol
Exact Mass330.16
IUPAC Namemethyl 4-[4-(4-propylphenyl)phenyl]benzoate
SMILESCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C23H22O2/c1-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-15-22(16-14-21)23(24)25-2/h5-16H,3-4H2,1-2H3
InChIKeyWSJDAQMGJQEGSQ-UHFFFAOYSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331543
methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331656
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
1-[4-(4-propylphenyl)phenyl]propan-1-one
CID 63424296
methyl 4-[4-(6-oxoheptyl)phenyl]benzoate
CID 142052369
(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202
methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate
CID 40724039
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-propylphenyl)phenyl]benzoate?
The IUPAC name of methyl 4-[4-(4-propylphenyl)phenyl]benzoate (CID 142331537) is methyl 4-[4-(4-propylphenyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-propylphenyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[4-(4-propylphenyl)phenyl]benzoate is CCCc1ccc(-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[4-(4-propylphenyl)phenyl]benzoate?
The InChIKey is WSJDAQMGJQEGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2/c1-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-15-22(16-14-21)23(24)25-2/h5-16H,3-4H2,1-2H3.
What are the key properties of methyl 4-[4-(4-propylphenyl)phenyl]benzoate?
methyl 4-[4-(4-propylphenyl)phenyl]benzoate has a molecular weight of 330.43 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-propylphenyl)phenyl]benzoate is sourced from PubChem (CID 142331537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).