6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid

C29H30O3 — CID 44569255

IUPAC6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid
SMILESCC(c1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H30O3/c1-17(29-14-18-8-19(15-29)10-20(9-18)16-29)26-13-24(6-7-27(26)30)22-2-3-23-12-25(28(31)32)5-4-21(23)11-22/h2-7,11-13,17-20,30H,8-10,14-16H2,1H3,(H,31,32)
InChIKeyFHDINSATAFKMNP-UHFFFAOYSA-N
MW426.56 g/mol
LogP7.23
Rot. Bonds4

About 6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid

6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid (PubChem CID 44569255) has the molecular formula C29H30O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid
PubChem CID44569255
Molecular FormulaC29H30O3
Molecular Weight426.56 g/mol
Exact Mass426.22
IUPAC Name6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid
SMILESCC(c1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H30O3/c1-17(29-14-18-8-19(15-29)10-20(9-18)16-29)26-13-24(6-7-27(26)30)22-2-3-23-12-25(28(31)32)5-4-21(23)11-22/h2-7,11-13,17-20,30H,8-10,14-16H2,1H3,(H,31,32)
InChIKeyFHDINSATAFKMNP-UHFFFAOYSA-N
XLogP7.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid (CID 44569255) is 6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid is CC(c1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid?
The InChIKey is FHDINSATAFKMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O3/c1-17(29-14-18-8-19(15-29)10-20(9-18)16-29)26-13-24(6-7-27(26)30)22-2-3-23-12-25(28(31)32)5-4-21(23)11-22/h2-7,11-13,17-20,30H,8-10,14-16H2,1H3,(H,31,32).
What are the key properties of 6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid?
6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid has a molecular weight of 426.56 g/mol, XLogP of 7.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(1-adamantyl)ethyl]-4-hydroxyphenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 44569255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).