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

C34H39NO3 — CID 70229189

IUPAC4-[7-(1-adamantyl)-6-(1-piperidin-1-ylethoxy)naphthalen-2-yl]benzoic acid
SMILESCC(Oc1cc2ccc(-c3ccc(C(=O)O)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2)N1CCCCC1
InChIInChI=1S/C34H39NO3/c1-22(35-11-3-2-4-12-35)38-32-18-29-10-9-28(26-5-7-27(8-6-26)33(36)37)16-30(29)17-31(32)34-19-23-13-24(20-34)15-25(14-23)21-34/h5-10,16-18,22-25H,2-4,11-15,19-21H2,1H3,(H,36,37)
InChIKeyYXUFKOMVMNRCTE-UHFFFAOYSA-N
MW509.69 g/mol
LogP7.88
Rot. Bonds6

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

4-[7-(1-adamantyl)-6-(1-piperidin-1-ylethoxy)naphthalen-2-yl]benzoic acid (PubChem CID 70229189) has the molecular formula C34H39NO3 and a molecular weight of 509.69 g/mol. Its IUPAC name is 4-[7-(1-adamantyl)-6-(1-piperidin-1-ylethoxy)naphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-(1-adamantyl)-6-(1-piperidin-1-ylethoxy)naphthalen-2-yl]benzoic acid
PubChem CID70229189
Molecular FormulaC34H39NO3
Molecular Weight509.69 g/mol
Exact Mass509.29
IUPAC Name4-[7-(1-adamantyl)-6-(1-piperidin-1-ylethoxy)naphthalen-2-yl]benzoic acid
SMILESCC(Oc1cc2ccc(-c3ccc(C(=O)O)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2)N1CCCCC1
InChIInChI=1S/C34H39NO3/c1-22(35-11-3-2-4-12-35)38-32-18-29-10-9-28(26-5-7-27(8-6-26)33(36)37)16-30(29)17-31(32)34-19-23-13-24(20-34)15-25(14-23)21-34/h5-10,16-18,22-25H,2-4,11-15,19-21H2,1H3,(H,36,37)
InChIKeyYXUFKOMVMNRCTE-UHFFFAOYSA-N
XLogP7.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-adamantyl)-6-(1-piperidin-1-ylethoxy)naphthalen-2-yl]benzoic acid?
The IUPAC name of 4-[7-(1-adamantyl)-6-(1-piperidin-1-ylethoxy)naphthalen-2-yl]benzoic acid (CID 70229189) is 4-[7-(1-adamantyl)-6-(1-piperidin-1-ylethoxy)naphthalen-2-yl]benzoic acid.
What is the SMILES notation for 4-[7-(1-adamantyl)-6-(1-piperidin-1-ylethoxy)naphthalen-2-yl]benzoic acid?
The canonical SMILES for 4-[7-(1-adamantyl)-6-(1-piperidin-1-ylethoxy)naphthalen-2-yl]benzoic acid is CC(Oc1cc2ccc(-c3ccc(C(=O)O)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2)N1CCCCC1.
What is the InChIKey of 4-[7-(1-adamantyl)-6-(1-piperidin-1-ylethoxy)naphthalen-2-yl]benzoic acid?
The InChIKey is YXUFKOMVMNRCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO3/c1-22(35-11-3-2-4-12-35)38-32-18-29-10-9-28(26-5-7-27(8-6-26)33(36)37)16-30(29)17-31(32)34-19-23-13-24(20-34)15-25(14-23)21-34/h5-10,16-18,22-25H,2-4,11-15,19-21H2,1H3,(H,36,37).
What are the key properties of 4-[7-(1-adamantyl)-6-(1-piperidin-1-ylethoxy)naphthalen-2-yl]benzoic acid?
4-[7-(1-adamantyl)-6-(1-piperidin-1-ylethoxy)naphthalen-2-yl]benzoic acid has a molecular weight of 509.69 g/mol, XLogP of 7.88, 6 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-piperidin-1-ylethoxy)naphthalen-2-yl]benzoic acid is sourced from PubChem (CID 70229189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).