[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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Related Compounds

(E)-3-[4-[3-(1-adamantyl)-4-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid
CID 46830623
(1S,2R,4aS,10aS)-8-methoxy-1-[(4-methoxyphenyl)methoxymethyl]-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-ol
CID 137641004
3-[3-(1-Adamantyl)-4-methoxyphenyl]phenol
CID 162669828
Carbonic acid, diphenyl ester, reaction products with 4,4'-butylidenebis[2-(1,1-dimethylethyl)-5-methylphenol]
CID 90659483
1,1'-(2-Methoxybenzylidene)DI-2-naphthol
CID 2801599
PTP1B spring 7 (7)
CID 126962552
(2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol
CID 10476114
5,17,29-Tritert-butyl-38,40,42-trimethoxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-37,39,41-triol
CID 386667
[6-(Methoxymethoxy)-5-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methanol
CID 101158324
(Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol
CID 19920696
5-[3-(1-Adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol
CID 67693790
[2-[2,6-Dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methanol
CID 68827063

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).