2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid

C35H40O5 — CID 67590611

IUPAC2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid
SMILESCCOC(=O)CCCCCOc1cc2ccc(-c3ccccc3C(=O)O)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H40O5/c1-2-39-33(36)10-4-3-7-13-40-32-19-26-11-12-27(29-8-5-6-9-30(29)34(37)38)17-28(26)18-31(32)35-20-23-14-24(21-35)16-25(15-23)22-35/h5-6,8-9,11-12,17-19,23-25H,2-4,7,10,13-16,20-22H2,1H3,(H,37,38)
InChIKeyLMBHSXFOSGAGAS-UHFFFAOYSA-N
MW540.70 g/mol
LogP8.18
Rot. Bonds11

About 2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid

2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid (PubChem CID 67590611) has the molecular formula C35H40O5 and a molecular weight of 540.70 g/mol. Its IUPAC name is 2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid
PubChem CID67590611
Molecular FormulaC35H40O5
Molecular Weight540.70 g/mol
Exact Mass540.29
IUPAC Name2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid
SMILESCCOC(=O)CCCCCOc1cc2ccc(-c3ccccc3C(=O)O)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H40O5/c1-2-39-33(36)10-4-3-7-13-40-32-19-26-11-12-27(29-8-5-6-9-30(29)34(37)38)17-28(26)18-31(32)35-20-23-14-24(21-35)16-25(15-23)22-35/h5-6,8-9,11-12,17-19,23-25H,2-4,7,10,13-16,20-22H2,1H3,(H,37,38)
InChIKeyLMBHSXFOSGAGAS-UHFFFAOYSA-N
XLogP8.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid?
The IUPAC name of 2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid (CID 67590611) is 2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid.
What is the SMILES notation for 2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid?
The canonical SMILES for 2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid is CCOC(=O)CCCCCOc1cc2ccc(-c3ccccc3C(=O)O)cc2cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid?
The InChIKey is LMBHSXFOSGAGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O5/c1-2-39-33(36)10-4-3-7-13-40-32-19-26-11-12-27(29-8-5-6-9-30(29)34(37)38)17-28(26)18-31(32)35-20-23-14-24(21-35)16-25(15-23)22-35/h5-6,8-9,11-12,17-19,23-25H,2-4,7,10,13-16,20-22H2,1H3,(H,37,38).
What are the key properties of 2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid?
2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid has a molecular weight of 540.70 g/mol, XLogP of 8.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid is sourced from PubChem (CID 67590611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).