methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate

C26H16O3 — CID 59046859

IUPACmethyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate
SMILESC#CC#CC#COc1ccc(-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C26H16O3/c1-3-4-5-6-19-29-25-17-15-23(16-18-25)21-9-7-20(8-10-21)22-11-13-24(14-12-22)26(27)28-2/h1,7-18H,2H3
InChIKeyOHRKISAGTWRHLD-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.78
Rot. Bonds4

About methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate

methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate (PubChem CID 59046859) has the molecular formula C26H16O3 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate
PubChem CID59046859
Molecular FormulaC26H16O3
Molecular Weight376.41 g/mol
Exact Mass376.11
IUPAC Namemethyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate
SMILESC#CC#CC#COc1ccc(-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C26H16O3/c1-3-4-5-6-19-29-25-17-15-23(16-18-25)21-9-7-20(8-10-21)22-11-13-24(14-12-22)26(27)28-2/h1,7-18H,2H3
InChIKeyOHRKISAGTWRHLD-UHFFFAOYSA-N
XLogP4.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-octa-1,3,5,7-tetraynoxybenzoate
CID 58627149
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CID 15492919
methyl 4-cyanatobenzoate
CID 54315897
(4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate
CID 23533103
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-ethynylbenzoate
CID 640163
methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
deca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate
CID 90306401

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate?
The IUPAC name of methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate (CID 59046859) is methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate is C#CC#CC#COc1ccc(-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate?
The InChIKey is OHRKISAGTWRHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O3/c1-3-4-5-6-19-29-25-17-15-23(16-18-25)21-9-7-20(8-10-21)22-11-13-24(14-12-22)26(27)28-2/h1,7-18H,2H3.
What are the key properties of methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate?
methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate has a molecular weight of 376.41 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate is sourced from PubChem (CID 59046859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).