[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol

C29H32O3 — CID 167027695

IUPAC[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol
SMILESCOc1ccc(-c2ccc3cc(C(O)OC)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H32O3/c1-31-27-8-7-24(14-26(27)29-15-18-9-19(16-29)11-20(10-18)17-29)22-3-4-23-13-25(28(30)32-2)6-5-21(23)12-22/h3-8,12-14,18-20,28,30H,9-11,15-17H2,1-2H3
InChIKeyNWZRVUYMQLTGEG-UHFFFAOYSA-N
MW428.57 g/mol
LogP6.62
Rot. Bonds5

About [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol

[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol (PubChem CID 167027695) has the molecular formula C29H32O3 and a molecular weight of 428.57 g/mol. Its IUPAC name is [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol.

Molecular Properties

Compound Name[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol
PubChem CID167027695
Molecular FormulaC29H32O3
Molecular Weight428.57 g/mol
Exact Mass428.24
IUPAC Name[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol
SMILESCOc1ccc(-c2ccc3cc(C(O)OC)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H32O3/c1-31-27-8-7-24(14-26(27)29-15-18-9-19(16-29)11-20(10-18)17-29)22-3-4-23-13-25(28(30)32-2)6-5-21(23)12-22/h3-8,12-14,18-20,28,30H,9-11,15-17H2,1-2H3
InChIKeyNWZRVUYMQLTGEG-UHFFFAOYSA-N
XLogP6.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methoxy-5-(6-propan-2-ylnaphthalen-2-yl)phenyl]adamantane
CID 170407580
CID 66755533
CID 66755533
lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 23672375
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate
CID 177352938
5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 58765624
4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 154701859
6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
CID 126729098
[(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone
CID 164669155
2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide
CID 11670939
6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 22560601
4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid
CID 10225137

Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol?
The IUPAC name of [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol (CID 167027695) is [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol.
What is the SMILES notation for [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol?
The canonical SMILES for [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol is COc1ccc(-c2ccc3cc(C(O)OC)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol?
The InChIKey is NWZRVUYMQLTGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O3/c1-31-27-8-7-24(14-26(27)29-15-18-9-19(16-29)11-20(10-18)17-29)22-3-4-23-13-25(28(30)32-2)6-5-21(23)12-22/h3-8,12-14,18-20,28,30H,9-11,15-17H2,1-2H3.
What are the key properties of [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol?
[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol has a molecular weight of 428.57 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol is sourced from PubChem (CID 167027695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).