1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane

C28H32O3 — CID 173314517

IUPAC1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane
SMILESCCOC(OC)Oc1ccc(C#Cc2ccccc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H32O3/c1-3-30-27(29-2)31-26-12-11-21(10-9-20-7-5-4-6-8-20)16-25(26)28-17-22-13-23(18-28)15-24(14-22)19-28/h4-8,11-12,16,22-24,27H,3,13-15,17-19H2,1-2H3
InChIKeyMODRJALYUOMINS-UHFFFAOYSA-N
MW416.56 g/mol
LogP5.90
Rot. Bonds6

About 1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane

1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane (PubChem CID 173314517) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is 1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane.

Molecular Properties

Compound Name1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane
PubChem CID173314517
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane
SMILESCCOC(OC)Oc1ccc(C#Cc2ccccc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H32O3/c1-3-30-27(29-2)31-26-12-11-21(10-9-20-7-5-4-6-8-20)16-25(26)28-17-22-13-23(18-28)15-24(14-22)19-28/h4-8,11-12,16,22-24,27H,3,13-15,17-19H2,1-2H3
InChIKeyMODRJALYUOMINS-UHFFFAOYSA-N
XLogP5.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

((3-(sec-Butyl)-4-(decyloxy)phenyl)methanetriyl)tribenzene
CID 129318102
(E)-3-[4-[3-(1-adamantyl)-4-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid
CID 46830623
J 2931
CID 100576
3-[4-[3-(1-Adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid
CID 10110701
(E)-3-[4-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]phenyl]prop-2-enoic acid
CID 57402738
1,1'-(4,4'-Bis(methoxy)biphenyl-3,3'-diyl)bis(tricyclo(3.3.1.13,7)decane)
CID 24880244
1-[5-(1H-inden-2-yl)-2-methoxyphenyl]adamantane
CID 162650482
3-[3-(1-Adamantyl)-4-methoxyphenyl]phenol
CID 162669828
1-(2-Methoxy-5-phenylphenyl)adamantane
CID 67688498
1-(2-Methoxy-5-naphthalen-1-ylphenyl)adamantane
CID 157983217
1-(4-Methoxyphenyl)adamantane
CID 2802959
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(4-methoxyphenyl)-
CID 3077353

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane?
The IUPAC name of 1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane (CID 173314517) is 1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane.
What is the SMILES notation for 1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane?
The canonical SMILES for 1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane is CCOC(OC)Oc1ccc(C#Cc2ccccc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane?
The InChIKey is MODRJALYUOMINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O3/c1-3-30-27(29-2)31-26-12-11-21(10-9-20-7-5-4-6-8-20)16-25(26)28-17-22-13-23(18-28)15-24(14-22)19-28/h4-8,11-12,16,22-24,27H,3,13-15,17-19H2,1-2H3.
What are the key properties of 1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane?
1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane has a molecular weight of 416.56 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane is sourced from PubChem (CID 173314517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).