6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate

C30H31O3- — CID 22560601

IUPAC6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
SMILESCOc1ccc(-c2ccc3cc(C(=O)[O-])ccc3c2)cc1C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C30H32O3/c1-28-13-19-14-29(2,16-28)18-30(15-19,17-28)25-12-23(8-9-26(25)33-3)21-4-5-22-11-24(27(31)32)7-6-20(22)10-21/h4-12,19H,13-18H2,1-3H3,(H,31,32)/p-1
InChIKeyJDRBYJFGJWESHM-UHFFFAOYSA-M
MW439.58 g/mol
LogP6.13
Rot. Bonds4

About 6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate

6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate (PubChem CID 22560601) has the molecular formula C30H31O3- and a molecular weight of 439.58 g/mol. Its IUPAC name is 6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
PubChem CID22560601
Molecular FormulaC30H31O3-
Molecular Weight439.58 g/mol
Exact Mass439.23
IUPAC Name6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
SMILESCOc1ccc(-c2ccc3cc(C(=O)[O-])ccc3c2)cc1C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C30H32O3/c1-28-13-19-14-29(2,16-28)18-30(15-19,17-28)25-12-23(8-9-26(25)33-3)21-4-5-22-11-24(27(31)32)7-6-20(22)10-21/h4-12,19H,13-18H2,1-3H3,(H,31,32)/p-1
InChIKeyJDRBYJFGJWESHM-UHFFFAOYSA-M
XLogP6.13
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 23672375
CID 66755533
CID 66755533
S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate
CID 177352938
1-(2-methoxyphenyl)-3,5-dimethyladamantane
CID 59318507
6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
CID 126729098
4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 154701859
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
[(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
5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 58765624
6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
CID 57163000
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The IUPAC name of 6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate (CID 22560601) is 6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate.
What is the SMILES notation for 6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The canonical SMILES for 6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate is COc1ccc(-c2ccc3cc(C(=O)[O-])ccc3c2)cc1C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The InChIKey is JDRBYJFGJWESHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H32O3/c1-28-13-19-14-29(2,16-28)18-30(15-19,17-28)25-12-23(8-9-26(25)33-3)21-4-5-22-11-24(27(31)32)7-6-20(22)10-21/h4-12,19H,13-18H2,1-3H3,(H,31,32)/p-1.
What are the key properties of 6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate has a molecular weight of 439.58 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 22560601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).