4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid

C34H40O4 — CID 70231365

IUPAC4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid
SMILESCCCCCC(OC)Oc1cc2ccc(-c3ccc(C(=O)O)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H40O4/c1-3-4-5-6-32(37-2)38-31-18-28-12-11-27(25-7-9-26(10-8-25)33(35)36)16-29(28)17-30(31)34-19-22-13-23(20-34)15-24(14-22)21-34/h7-12,16-18,22-24,32H,3-6,13-15,19-21H2,1-2H3,(H,35,36)
InChIKeyPJDWJXVSMFHHJA-UHFFFAOYSA-N
MW512.69 g/mol
LogP8.60
Rot. Bonds10

About 4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid

4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid (PubChem CID 70231365) has the molecular formula C34H40O4 and a molecular weight of 512.69 g/mol. Its IUPAC name is 4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid
PubChem CID70231365
Molecular FormulaC34H40O4
Molecular Weight512.69 g/mol
Exact Mass512.29
IUPAC Name4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid
SMILESCCCCCC(OC)Oc1cc2ccc(-c3ccc(C(=O)O)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H40O4/c1-3-4-5-6-32(37-2)38-31-18-28-12-11-27(25-7-9-26(10-8-25)33(35)36)16-29(28)17-30(31)34-19-22-13-23(20-34)15-24(14-22)21-34/h7-12,16-18,22-24,32H,3-6,13-15,19-21H2,1-2H3,(H,35,36)
InChIKeyPJDWJXVSMFHHJA-UHFFFAOYSA-N
XLogP8.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[7-(1-adamantyl)-6-(1-piperidin-1-ylethoxy)naphthalen-2-yl]benzoic acid
CID 70229189
4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid
CID 19598124
CID 66755533
CID 66755533
methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate
CID 22000353
(2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid
CID 70230604
6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
CID 126729098
lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 23672375
4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid
CID 139709786
1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane
CID 22000295
6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
CID 57163000
2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid
CID 67591072
[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol
CID 167027695

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid?
The IUPAC name of 4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid (CID 70231365) is 4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid.
What is the SMILES notation for 4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid?
The canonical SMILES for 4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid is CCCCCC(OC)Oc1cc2ccc(-c3ccc(C(=O)O)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid?
The InChIKey is PJDWJXVSMFHHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O4/c1-3-4-5-6-32(37-2)38-31-18-28-12-11-27(25-7-9-26(10-8-25)33(35)36)16-29(28)17-30(31)34-19-22-13-23(20-34)15-24(14-22)21-34/h7-12,16-18,22-24,32H,3-6,13-15,19-21H2,1-2H3,(H,35,36).
What are the key properties of 4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid?
4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid has a molecular weight of 512.69 g/mol, XLogP of 8.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid is sourced from PubChem (CID 70231365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).