lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate

C28H27LiO3 — CID 23672375

IUPAClithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
SMILESCOc1ccc(-c2ccc3cc(C(=O)[O-])ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.[Li+]
InChIInChI=1S/C28H28O3.Li/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28;/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30);/q;+1/p-1
InChIKeyJTVYYOVRJXDZDE-UHFFFAOYSA-M
MW418.46 g/mol
LogP2.35
Rot. Bonds4

About lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate

lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate (PubChem CID 23672375) has the molecular formula C28H27LiO3 and a molecular weight of 418.46 g/mol. Its IUPAC name is lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namelithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
PubChem CID23672375
Molecular FormulaC28H27LiO3
Molecular Weight418.46 g/mol
Exact Mass418.21
IUPAC Namelithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
SMILESCOc1ccc(-c2ccc3cc(C(=O)[O-])ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.[Li+]
InChIInChI=1S/C28H28O3.Li/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28;/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30);/q;+1/p-1
InChIKeyJTVYYOVRJXDZDE-UHFFFAOYSA-M
XLogP2.35
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 66755533
CID 66755533
6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 22560601
S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate
CID 177352938
1-[2-methoxy-5-(6-propan-2-ylnaphthalen-2-yl)phenyl]adamantane
CID 170407580
[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol
CID 167027695
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
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate
CID 143380631
5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 58765624
4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid
CID 24949107

Frequently Asked Questions

What is the IUPAC name of lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The IUPAC name of lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate (CID 23672375) is lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate.
What is the SMILES notation for lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The canonical SMILES for lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate is COc1ccc(-c2ccc3cc(C(=O)[O-])ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.[Li+].
What is the InChIKey of lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The InChIKey is JTVYYOVRJXDZDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28O3.Li/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28;/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30);/q;+1/p-1.
What are the key properties of lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate has a molecular weight of 418.46 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 23672375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).