2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid

C35H42O4 — CID 67591078

IUPAC2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid
SMILESCCC(O)CCCCCOc1cccc(C(=O)O)c1-c1ccc2ccc(C34CC5CC(CC(C5)C3)C4)cc2c1
InChIInChI=1S/C35H42O4/c1-2-30(36)7-4-3-5-14-39-32-9-6-8-31(34(37)38)33(32)27-11-10-26-12-13-29(19-28(26)18-27)35-20-23-15-24(21-35)17-25(16-23)22-35/h6,8-13,18-19,23-25,30,36H,2-5,7,14-17,20-22H2,1H3,(H,37,38)
InChIKeyQVJCDDXGBKCIPZ-UHFFFAOYSA-N
MW526.72 g/mol
LogP8.38
Rot. Bonds11

About 2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid

2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid (PubChem CID 67591078) has the molecular formula C35H42O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is 2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid.

Molecular Properties

Compound Name2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid
PubChem CID67591078
Molecular FormulaC35H42O4
Molecular Weight526.72 g/mol
Exact Mass526.31
IUPAC Name2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid
SMILESCCC(O)CCCCCOc1cccc(C(=O)O)c1-c1ccc2ccc(C34CC5CC(CC(C5)C3)C4)cc2c1
InChIInChI=1S/C35H42O4/c1-2-30(36)7-4-3-5-14-39-32-9-6-8-31(34(37)38)33(32)27-11-10-26-12-13-29(19-28(26)18-27)35-20-23-15-24(21-35)17-25(16-23)22-35/h6,8-13,18-19,23-25,30,36H,2-5,7,14-17,20-22H2,1H3,(H,37,38)
InChIKeyQVJCDDXGBKCIPZ-UHFFFAOYSA-N
XLogP8.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid
CID 139709786
4-[7-(1-adamantyl)-1-(6-hydroxyoctoxy)naphthalen-2-yl]benzoic acid
CID 22000360
2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid
CID 67591072
2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid
CID 67590611
2-phenyl-3-tridecoxybenzoic acid
CID 70434237
3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid
CID 67573135
3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid
CID 67572940
2-(3-hydroxyhexadecoxy)benzoic acid
CID 139706137
1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid
CID 67824541
2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid
CID 67626559
4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid
CID 57096581
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid?
The IUPAC name of 2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid (CID 67591078) is 2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid.
What is the SMILES notation for 2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid?
The canonical SMILES for 2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid is CCC(O)CCCCCOc1cccc(C(=O)O)c1-c1ccc2ccc(C34CC5CC(CC(C5)C3)C4)cc2c1.
What is the InChIKey of 2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid?
The InChIKey is QVJCDDXGBKCIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O4/c1-2-30(36)7-4-3-5-14-39-32-9-6-8-31(34(37)38)33(32)27-11-10-26-12-13-29(19-28(26)18-27)35-20-23-15-24(21-35)17-25(16-23)22-35/h6,8-13,18-19,23-25,30,36H,2-5,7,14-17,20-22H2,1H3,(H,37,38).
What are the key properties of 2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid?
2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid has a molecular weight of 526.72 g/mol, XLogP of 8.38, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid is sourced from PubChem (CID 67591078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).