[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate

C25H22O3 — CID 145128075

IUPAC[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate
SMILESCCCc1ccc(C#Cc2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C25H22O3/c1-3-4-19-5-7-20(8-6-19)9-10-21-11-15-24(16-12-21)28-25(26)22-13-17-23(27-2)18-14-22/h5-8,11-18H,3-4H2,1-2H3
InChIKeyWFMMWSRSGALMBI-UHFFFAOYSA-N
MW370.45 g/mol
LogP5.27
Rot. Bonds5

About [4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate

[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate (PubChem CID 145128075) has the molecular formula C25H22O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is [4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate
PubChem CID145128075
Molecular FormulaC25H22O3
Molecular Weight370.45 g/mol
Exact Mass370.16
IUPAC Name[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate
SMILESCCCc1ccc(C#Cc2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C25H22O3/c1-3-4-19-5-7-20(8-6-19)9-10-21-11-15-24(16-12-21)28-25(26)22-13-17-23(27-2)18-14-22/h5-8,11-18H,3-4H2,1-2H3
InChIKeyWFMMWSRSGALMBI-UHFFFAOYSA-N
XLogP5.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate
CID 58987380
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
(4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate
CID 19027320
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate
CID 67827261
(4-propylphenyl) 4-bromobenzoate
CID 19184745
[4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate
CID 100960860
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118423674
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate (CID 145128075) is [4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate is CCCc1ccc(C#Cc2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of [4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate?
The InChIKey is WFMMWSRSGALMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O3/c1-3-4-19-5-7-20(8-6-19)9-10-21-11-15-24(16-12-21)28-25(26)22-13-17-23(27-2)18-14-22/h5-8,11-18H,3-4H2,1-2H3.
What are the key properties of [4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate?
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate has a molecular weight of 370.45 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 145128075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).