1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid

C28H26O4 — CID 67824541

IUPAC1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2c(C(=O)O)ccc3ccccc23)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H26O4/c29-26(30)22-7-6-20(25-21-4-2-1-3-19(21)5-8-23(25)27(31)32)12-24(22)28-13-16-9-17(14-28)11-18(10-16)15-28/h1-8,12,16-18H,9-11,13-15H2,(H,29,30)(H,31,32)
InChIKeyIMOKYILRDBETOP-UHFFFAOYSA-N
MW426.51 g/mol
LogP6.37
Rot. Bonds4

About 1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid

1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid (PubChem CID 67824541) has the molecular formula C28H26O4 and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid
PubChem CID67824541
Molecular FormulaC28H26O4
Molecular Weight426.51 g/mol
Exact Mass426.18
IUPAC Name1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2c(C(=O)O)ccc3ccccc23)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H26O4/c29-26(30)22-7-6-20(25-21-4-2-1-3-19(21)5-8-23(25)27(31)32)12-24(22)28-13-16-9-17(14-28)11-18(10-16)15-28/h1-8,12,16-18H,9-11,13-15H2,(H,29,30)(H,31,32)
InChIKeyIMOKYILRDBETOP-UHFFFAOYSA-N
XLogP6.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid (CID 67824541) is 1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid is O=C(O)c1ccc(-c2c(C(=O)O)ccc3ccccc23)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid?
The InChIKey is IMOKYILRDBETOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4/c29-26(30)22-7-6-20(25-21-4-2-1-3-19(21)5-8-23(25)27(31)32)12-24(22)28-13-16-9-17(14-28)11-18(10-16)15-28/h1-8,12,16-18H,9-11,13-15H2,(H,29,30)(H,31,32).
What are the key properties of 1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid?
1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid has a molecular weight of 426.51 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 67824541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).