6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid

C27H25ClO3 — CID 10342802

IUPAC6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(Cl)c(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C27H25ClO3/c28-25-21-5-2-20(26(30)31)10-18(21)1-4-22(25)19-3-6-24(29)23(11-19)27-12-15-7-16(13-27)9-17(8-15)14-27/h1-6,10-11,15-17,29H,7-9,12-14H2,(H,30,31)
InChIKeyCOGZYQJUYQQUPC-UHFFFAOYSA-N
MW432.95 g/mol
LogP7.03
Rot. Bonds3

About 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid

6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid (PubChem CID 10342802) has the molecular formula C27H25ClO3 and a molecular weight of 432.95 g/mol. Its IUPAC name is 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid
PubChem CID10342802
Molecular FormulaC27H25ClO3
Molecular Weight432.95 g/mol
Exact Mass432.15
IUPAC Name6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(Cl)c(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C27H25ClO3/c28-25-21-5-2-20(26(30)31)10-18(21)1-4-22(25)19-3-6-24(29)23(11-19)27-12-15-7-16(13-27)9-17(8-15)14-27/h1-6,10-11,15-17,29H,7-9,12-14H2,(H,30,31)
InChIKeyCOGZYQJUYQQUPC-UHFFFAOYSA-N
XLogP7.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-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-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid (CID 10342802) is 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid is O=C(O)c1ccc2c(Cl)c(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1.
What is the InChIKey of 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid?
The InChIKey is COGZYQJUYQQUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClO3/c28-25-21-5-2-20(26(30)31)10-18(21)1-4-22(25)19-3-6-24(29)23(11-19)27-12-15-7-16(13-27)9-17(8-15)14-27/h1-6,10-11,15-17,29H,7-9,12-14H2,(H,30,31).
What are the key properties of 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid?
6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid has a molecular weight of 432.95 g/mol, XLogP of 7.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid is sourced from PubChem (CID 10342802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).