[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]-2-(2-phenylethynyl)phenyl]methanol

C29H34O4 — CID 23205490

IUPAC[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]-2-(2-phenylethynyl)phenyl]methanol
SMILESCCOC(OC)Oc1ccc(CO)c(C#Cc2ccccc2)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H34O4/c1-3-32-28(31-2)33-26-12-10-24(19-30)25(11-9-20-7-5-4-6-8-20)27(26)29-16-21-13-22(17-29)15-23(14-21)18-29/h4-8,10,12,21-23,28,30H,3,13-19H2,1-2H3
InChIKeyFUIZIOBPNPAHFV-UHFFFAOYSA-N
MW446.59 g/mol
LogP5.39
Rot. Bonds7

About [3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]-2-(2-phenylethynyl)phenyl]methanol

[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]-2-(2-phenylethynyl)phenyl]methanol (PubChem CID 23205490) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is [3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]-2-(2-phenylethynyl)phenyl]methanol.

Molecular Properties

Compound Name[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]-2-(2-phenylethynyl)phenyl]methanol
PubChem CID23205490
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Name[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]-2-(2-phenylethynyl)phenyl]methanol
SMILESCCOC(OC)Oc1ccc(CO)c(C#Cc2ccccc2)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H34O4/c1-3-32-28(31-2)33-26-12-10-24(19-30)25(11-9-20-7-5-4-6-8-20)27(26)29-16-21-13-22(17-29)15-23(14-21)18-29/h4-8,10,12,21-23,28,30H,3,13-19H2,1-2H3
InChIKeyFUIZIOBPNPAHFV-UHFFFAOYSA-N
XLogP5.39
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]-2-(2-phenylethynyl)phenyl]methanol?
The IUPAC name of [3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]-2-(2-phenylethynyl)phenyl]methanol (CID 23205490) is [3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]-2-(2-phenylethynyl)phenyl]methanol.
What is the SMILES notation for [3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]-2-(2-phenylethynyl)phenyl]methanol?
The canonical SMILES for [3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]-2-(2-phenylethynyl)phenyl]methanol is CCOC(OC)Oc1ccc(CO)c(C#Cc2ccccc2)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]-2-(2-phenylethynyl)phenyl]methanol?
The InChIKey is FUIZIOBPNPAHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4/c1-3-32-28(31-2)33-26-12-10-24(19-30)25(11-9-20-7-5-4-6-8-20)27(26)29-16-21-13-22(17-29)15-23(14-21)18-29/h4-8,10,12,21-23,28,30H,3,13-19H2,1-2H3.
What are the key properties of [3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]-2-(2-phenylethynyl)phenyl]methanol?
[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]-2-(2-phenylethynyl)phenyl]methanol has a molecular weight of 446.59 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]-2-(2-phenylethynyl)phenyl]methanol is sourced from PubChem (CID 23205490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).