(4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate

C26H24O2 — CID 19027320

IUPAC(4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate
SMILESCCCCc1ccc(C#Cc2ccc(C(=O)Oc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H24O2/c1-3-4-5-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)26(27)28-25-18-6-20(2)7-19-25/h6-11,14-19H,3-5H2,1-2H3
InChIKeyBXCHNPMHJGSYMC-UHFFFAOYSA-N
MW368.48 g/mol
LogP5.96
Rot. Bonds5

About (4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate

(4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate (PubChem CID 19027320) has the molecular formula C26H24O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate
PubChem CID19027320
Molecular FormulaC26H24O2
Molecular Weight368.48 g/mol
Exact Mass368.18
IUPAC Name(4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate
SMILESCCCCc1ccc(C#Cc2ccc(C(=O)Oc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H24O2/c1-3-4-5-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)26(27)28-25-18-6-20(2)7-19-25/h6-11,14-19H,3-5H2,1-2H3
InChIKeyBXCHNPMHJGSYMC-UHFFFAOYSA-N
XLogP5.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylphenyl) 4-pentylbenzoate
CID 22089472
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate
CID 67827261
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
[4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate
CID 100960860
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate
CID 145128075
1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 159709654
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate?
The IUPAC name of (4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate (CID 19027320) is (4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate.
What is the SMILES notation for (4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate?
The canonical SMILES for (4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate is CCCCc1ccc(C#Cc2ccc(C(=O)Oc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate?
The InChIKey is BXCHNPMHJGSYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O2/c1-3-4-5-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)26(27)28-25-18-6-20(2)7-19-25/h6-11,14-19H,3-5H2,1-2H3.
What are the key properties of (4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate?
(4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate has a molecular weight of 368.48 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate is sourced from PubChem (CID 19027320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).