[3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate

C27H28O4 — CID 67573015

IUPAC[3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate
SMILESCOc1cc(C(O)C#COC(=O)c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H28O4/c1-30-25-14-22(24(28)9-10-31-26(29)21-5-3-2-4-6-21)7-8-23(25)27-15-18-11-19(16-27)13-20(12-18)17-27/h2-8,14,18-20,24,28H,11-13,15-17H2,1H3
InChIKeyGIOWLWYJHYQMTM-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.01
Rot. Bonds4

About [3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate

[3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate (PubChem CID 67573015) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is [3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate.

Molecular Properties

Compound Name[3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate
PubChem CID67573015
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name[3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate
SMILESCOc1cc(C(O)C#COC(=O)c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H28O4/c1-30-25-14-22(24(28)9-10-31-26(29)21-5-3-2-4-6-21)7-8-23(25)27-15-18-11-19(16-27)13-20(12-18)17-27/h2-8,14,18-20,24,28H,11-13,15-17H2,1H3
InChIKeyGIOWLWYJHYQMTM-UHFFFAOYSA-N
XLogP5.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate?
The IUPAC name of [3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate (CID 67573015) is [3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate.
What is the SMILES notation for [3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate?
The canonical SMILES for [3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate is COc1cc(C(O)C#COC(=O)c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate?
The InChIKey is GIOWLWYJHYQMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-30-25-14-22(24(28)9-10-31-26(29)21-5-3-2-4-6-21)7-8-23(25)27-15-18-11-19(16-27)13-20(12-18)17-27/h2-8,14,18-20,24,28H,11-13,15-17H2,1H3.
What are the key properties of [3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate?
[3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate has a molecular weight of 416.52 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate is sourced from PubChem (CID 67573015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).