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

C35H42O4 — CID 22000360

IUPAC4-[7-(1-adamantyl)-1-(6-hydroxyoctoxy)naphthalen-2-yl]benzoic acid
SMILESCCC(O)CCCCCOc1c(-c2ccc(C(=O)O)cc2)ccc2ccc(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C35H42O4/c1-2-30(36)6-4-3-5-15-39-33-31(26-7-9-28(10-8-26)34(37)38)14-12-27-11-13-29(19-32(27)33)35-20-23-16-24(21-35)18-25(17-23)22-35/h7-14,19,23-25,30,36H,2-6,15-18,20-22H2,1H3,(H,37,38)
InChIKeyBDQJQUFBJOFKMZ-UHFFFAOYSA-N
MW526.72 g/mol
LogP8.38
Rot. Bonds11

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

4-[7-(1-adamantyl)-1-(6-hydroxyoctoxy)naphthalen-2-yl]benzoic acid (PubChem CID 22000360) has the molecular formula C35H42O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is 4-[7-(1-adamantyl)-1-(6-hydroxyoctoxy)naphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-(1-adamantyl)-1-(6-hydroxyoctoxy)naphthalen-2-yl]benzoic acid
PubChem CID22000360
Molecular FormulaC35H42O4
Molecular Weight526.72 g/mol
Exact Mass526.31
IUPAC Name4-[7-(1-adamantyl)-1-(6-hydroxyoctoxy)naphthalen-2-yl]benzoic acid
SMILESCCC(O)CCCCCOc1c(-c2ccc(C(=O)O)cc2)ccc2ccc(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C35H42O4/c1-2-30(36)6-4-3-5-15-39-33-31(26-7-9-28(10-8-26)34(37)38)14-12-27-11-13-29(19-32(27)33)35-20-23-16-24(21-35)18-25(17-23)22-35/h7-14,19,23-25,30,36H,2-6,15-18,20-22H2,1H3,(H,37,38)
InChIKeyBDQJQUFBJOFKMZ-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-adamantyl)-1-(6-hydroxyoctoxy)naphthalen-2-yl]benzoic acid?
The IUPAC name of 4-[7-(1-adamantyl)-1-(6-hydroxyoctoxy)naphthalen-2-yl]benzoic acid (CID 22000360) is 4-[7-(1-adamantyl)-1-(6-hydroxyoctoxy)naphthalen-2-yl]benzoic acid.
What is the SMILES notation for 4-[7-(1-adamantyl)-1-(6-hydroxyoctoxy)naphthalen-2-yl]benzoic acid?
The canonical SMILES for 4-[7-(1-adamantyl)-1-(6-hydroxyoctoxy)naphthalen-2-yl]benzoic acid is CCC(O)CCCCCOc1c(-c2ccc(C(=O)O)cc2)ccc2ccc(C34CC5CC(CC(C5)C3)C4)cc12.
What is the InChIKey of 4-[7-(1-adamantyl)-1-(6-hydroxyoctoxy)naphthalen-2-yl]benzoic acid?
The InChIKey is BDQJQUFBJOFKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O4/c1-2-30(36)6-4-3-5-15-39-33-31(26-7-9-28(10-8-26)34(37)38)14-12-27-11-13-29(19-32(27)33)35-20-23-16-24(21-35)18-25(17-23)22-35/h7-14,19,23-25,30,36H,2-6,15-18,20-22H2,1H3,(H,37,38).
What are the key properties of 4-[7-(1-adamantyl)-1-(6-hydroxyoctoxy)naphthalen-2-yl]benzoic acid?
4-[7-(1-adamantyl)-1-(6-hydroxyoctoxy)naphthalen-2-yl]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 4-[7-(1-adamantyl)-1-(6-hydroxyoctoxy)naphthalen-2-yl]benzoic acid is sourced from PubChem (CID 22000360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).