6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid

C30H34O3 — CID 126729098

IUPAC6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
SMILESCCC1CC2CC(C)CC(c3cc(-c4ccc5cc(C(=O)O)ccc5c4)ccc3OC)(C1)C2
InChIInChI=1S/C30H34O3/c1-4-20-12-21-11-19(2)16-30(17-20,18-21)27-15-25(9-10-28(27)33-3)23-5-6-24-14-26(29(31)32)8-7-22(24)13-23/h5-10,13-15,19-21H,4,11-12,16-18H2,1-3H3,(H,31,32)
InChIKeyYKOYQSYXCREKPL-UHFFFAOYSA-N
MW442.60 g/mol
LogP7.71
Rot. Bonds5

About 6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid

6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid (PubChem CID 126729098) has the molecular formula C30H34O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
PubChem CID126729098
Molecular FormulaC30H34O3
Molecular Weight442.60 g/mol
Exact Mass442.25
IUPAC Name6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
SMILESCCC1CC2CC(C)CC(c3cc(-c4ccc5cc(C(=O)O)ccc5c4)ccc3OC)(C1)C2
InChIInChI=1S/C30H34O3/c1-4-20-12-21-11-19(2)16-30(17-20,18-21)27-15-25(9-10-28(27)33-3)23-5-6-24-14-26(29(31)32)8-7-22(24)13-23/h5-10,13-15,19-21H,4,11-12,16-18H2,1-3H3,(H,31,32)
InChIKeyYKOYQSYXCREKPL-UHFFFAOYSA-N
XLogP7.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid with MolForge

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Related Compounds

CID 66755533
CID 66755533
lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 23672375
4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 154701859
S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate
CID 177352938
6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
CID 57163000
4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid
CID 24949107
6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid
CID 142079898
6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 22560601
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
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid
CID 67645530

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid (CID 126729098) is 6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid is CCC1CC2CC(C)CC(c3cc(-c4ccc5cc(C(=O)O)ccc5c4)ccc3OC)(C1)C2.
What is the InChIKey of 6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid?
The InChIKey is YKOYQSYXCREKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O3/c1-4-20-12-21-11-19(2)16-30(17-20,18-21)27-15-25(9-10-28(27)33-3)23-5-6-24-14-26(29(31)32)8-7-22(24)13-23/h5-10,13-15,19-21H,4,11-12,16-18H2,1-3H3,(H,31,32).
What are the key properties of 6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid?
6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid has a molecular weight of 442.60 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 126729098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).