[2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate

C25H26O3 — CID 177265951

IUPAC[2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OC2(c3ccc(O)cc3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C25H26O3/c1-2-16-3-5-19(6-4-16)24(27)28-25(20-7-9-23(26)10-8-20)21-12-17-11-18(14-21)15-22(25)13-17/h2-10,17-18,21-22,26H,1,11-15H2
InChIKeyQJKNNVKVZQMUKR-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.54
Rot. Bonds4

About [2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate

[2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate (PubChem CID 177265951) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is [2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate.

Molecular Properties

Compound Name[2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate
PubChem CID177265951
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name[2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OC2(c3ccc(O)cc3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C25H26O3/c1-2-16-3-5-19(6-4-16)24(27)28-25(20-7-9-23(26)10-8-20)21-12-17-11-18(14-21)15-22(25)13-17/h2-10,17-18,21-22,26H,1,11-15H2
InChIKeyQJKNNVKVZQMUKR-UHFFFAOYSA-N
XLogP5.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate?
The IUPAC name of [2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate (CID 177265951) is [2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate.
What is the SMILES notation for [2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate?
The canonical SMILES for [2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate is C=Cc1ccc(C(=O)OC2(c3ccc(O)cc3)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of [2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate?
The InChIKey is QJKNNVKVZQMUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3/c1-2-16-3-5-19(6-4-16)24(27)28-25(20-7-9-23(26)10-8-20)21-12-17-11-18(14-21)15-22(25)13-17/h2-10,17-18,21-22,26H,1,11-15H2.
What are the key properties of [2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate?
[2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate has a molecular weight of 374.48 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate is sourced from PubChem (CID 177265951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).