2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid

C35H42O4 — CID 67591072

IUPAC2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc2cc(OCCCCCCCCO)c(C34CC5CC(CC(C5)C3)C4)cc2c1
InChIInChI=1S/C35H42O4/c36-13-7-3-1-2-4-8-14-39-33-20-27-11-12-28(30-9-5-6-10-31(30)34(37)38)18-29(27)19-32(33)35-21-24-15-25(22-35)17-26(16-24)23-35/h5-6,9-12,18-20,24-26,36H,1-4,7-8,13-17,21-23H2,(H,37,38)
InChIKeyDVBTZVIROGBSQF-UHFFFAOYSA-N
MW526.72 g/mol
LogP8.38
Rot. Bonds12

About 2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid

2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid (PubChem CID 67591072) has the molecular formula C35H42O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is 2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid
PubChem CID67591072
Molecular FormulaC35H42O4
Molecular Weight526.72 g/mol
Exact Mass526.31
IUPAC Name2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc2cc(OCCCCCCCCO)c(C34CC5CC(CC(C5)C3)C4)cc2c1
InChIInChI=1S/C35H42O4/c36-13-7-3-1-2-4-8-14-39-33-20-27-11-12-28(30-9-5-6-10-31(30)34(37)38)18-29(27)19-32(33)35-21-24-15-25(22-35)17-26(16-24)23-35/h5-6,9-12,18-20,24-26,36H,1-4,7-8,13-17,21-23H2,(H,37,38)
InChIKeyDVBTZVIROGBSQF-UHFFFAOYSA-N
XLogP8.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid?
The IUPAC name of 2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid (CID 67591072) is 2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid.
What is the SMILES notation for 2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid?
The canonical SMILES for 2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid is O=C(O)c1ccccc1-c1ccc2cc(OCCCCCCCCO)c(C34CC5CC(CC(C5)C3)C4)cc2c1.
What is the InChIKey of 2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid?
The InChIKey is DVBTZVIROGBSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O4/c36-13-7-3-1-2-4-8-14-39-33-20-27-11-12-28(30-9-5-6-10-31(30)34(37)38)18-29(27)19-32(33)35-21-24-15-25(22-35)17-26(16-24)23-35/h5-6,9-12,18-20,24-26,36H,1-4,7-8,13-17,21-23H2,(H,37,38).
What are the key properties of 2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid?
2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid has a molecular weight of 526.72 g/mol, XLogP of 8.38, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid is sourced from PubChem (CID 67591072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).