[4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate

C24H20O3 — CID 20663270

IUPAC[4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate
SMILESC#CC(O)Cc1ccc(-c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H20O3/c1-3-22(25)16-18-6-10-19(11-7-18)20-12-14-23(15-13-20)27-24(26)21-8-4-17(2)5-9-21/h1,4-15,22,25H,16H2,2H3
InChIKeyHSWVVWKHMQRSCY-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.42
Rot. Bonds5

About [4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate

[4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate (PubChem CID 20663270) has the molecular formula C24H20O3 and a molecular weight of 356.42 g/mol. Its IUPAC name is [4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate
PubChem CID20663270
Molecular FormulaC24H20O3
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Name[4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate
SMILESC#CC(O)Cc1ccc(-c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H20O3/c1-3-22(25)16-18-6-10-19(11-7-18)20-12-14-23(15-13-20)27-24(26)21-8-4-17(2)5-9-21/h1,4-15,22,25H,16H2,2H3
InChIKeyHSWVVWKHMQRSCY-UHFFFAOYSA-N
XLogP4.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
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-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
[4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate
CID 59372023
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate (CID 20663270) is [4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate is C#CC(O)Cc1ccc(-c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate?
The InChIKey is HSWVVWKHMQRSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3/c1-3-22(25)16-18-6-10-19(11-7-18)20-12-14-23(15-13-20)27-24(26)21-8-4-17(2)5-9-21/h1,4-15,22,25H,16H2,2H3.
What are the key properties of [4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate?
[4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate has a molecular weight of 356.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 20663270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).