[4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate

C24H20O3 — CID 72545473

IUPAC[4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate
SMILESCc1cc(CO)cc(C)c1-c1ccc(OC(=O)C#Cc2ccccc2)cc1
InChIInChI=1S/C24H20O3/c1-17-14-20(16-25)15-18(2)24(17)21-9-11-22(12-10-21)27-23(26)13-8-19-6-4-3-5-7-19/h3-7,9-12,14-15,25H,16H2,1-2H3
InChIKeyBQKVKZOWBOEUFJ-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.42
Rot. Bonds3

About [4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate

[4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate (PubChem CID 72545473) has the molecular formula C24H20O3 and a molecular weight of 356.42 g/mol. Its IUPAC name is [4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate.

Molecular Properties

Compound Name[4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate
PubChem CID72545473
Molecular FormulaC24H20O3
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Name[4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate
SMILESCc1cc(CO)cc(C)c1-c1ccc(OC(=O)C#Cc2ccccc2)cc1
InChIInChI=1S/C24H20O3/c1-17-14-20(16-25)15-18(2)24(17)21-9-11-22(12-10-21)27-23(26)13-8-19-6-4-3-5-7-19/h3-7,9-12,14-15,25H,16H2,1-2H3
InChIKeyBQKVKZOWBOEUFJ-UHFFFAOYSA-N
XLogP4.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate
CID 139291678
(4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate
CID 141333839
(2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate
CID 12036892
(2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate
CID 12036893
(4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate
CID 11176110
ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate
CID 122647699
(4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate
CID 162411096
butyl 3-phenylprop-2-ynoate
CID 11769566
(4-methylphenyl) hex-2-ynoate
CID 164665119
[4-[4-[2-(hydroxymethyl)-4,5-dimethoxybenzoyl]oxyphenyl]-3,5-dimethylphenyl] 2,4,5-tris(hydroxymethyl)benzoate
CID 58282495
4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
[3,5-difluoro-4-(4-phenylmethoxyphenyl)phenyl]methanol;ethanol
CID 70007811

Frequently Asked Questions

What is the IUPAC name of [4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate?
The IUPAC name of [4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate (CID 72545473) is [4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate.
What is the SMILES notation for [4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate?
The canonical SMILES for [4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate is Cc1cc(CO)cc(C)c1-c1ccc(OC(=O)C#Cc2ccccc2)cc1.
What is the InChIKey of [4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate?
The InChIKey is BQKVKZOWBOEUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3/c1-17-14-20(16-25)15-18(2)24(17)21-9-11-22(12-10-21)27-23(26)13-8-19-6-4-3-5-7-19/h3-7,9-12,14-15,25H,16H2,1-2H3.
What are the key properties of [4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate?
[4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate has a molecular weight of 356.42 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate is sourced from PubChem (CID 72545473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).