6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalene-2-carboxylic acid

C30H32O3 — CID 10789247

IUPAC6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccc(CCCO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C30H32O3/c31-9-1-2-22-3-4-26(24-5-6-25-14-27(29(32)33)8-7-23(25)13-24)15-28(22)30-16-19-10-20(17-30)12-21(11-19)18-30/h3-8,13-15,19-21,31H,1-2,9-12,16-18H2,(H,32,33)
InChIKeyXQQSBBFHMOBJIE-UHFFFAOYSA-N
MW440.58 g/mol
LogP6.60
Rot. Bonds6

About 6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalene-2-carboxylic acid

6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 10789247) has the molecular formula C30H32O3 and a molecular weight of 440.58 g/mol. Its IUPAC name is 6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID10789247
Molecular FormulaC30H32O3
Molecular Weight440.58 g/mol
Exact Mass440.24
IUPAC Name6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccc(CCCO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C30H32O3/c31-9-1-2-22-3-4-26(24-5-6-25-14-27(29(32)33)8-7-23(25)13-24)15-28(22)30-16-19-10-20(17-30)12-21(11-19)18-30/h3-8,13-15,19-21,31H,1-2,9-12,16-18H2,(H,32,33)
InChIKeyXQQSBBFHMOBJIE-UHFFFAOYSA-N
XLogP6.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalene-2-carboxylic acid (CID 10789247) is 6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(-c3ccc(CCCO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1.
What is the InChIKey of 6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is XQQSBBFHMOBJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O3/c31-9-1-2-22-3-4-26(24-5-6-25-14-27(29(32)33)8-7-23(25)13-24)15-28(22)30-16-19-10-20(17-30)12-21(11-19)18-30/h3-8,13-15,19-21,31H,1-2,9-12,16-18H2,(H,32,33).
What are the key properties of 6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalene-2-carboxylic acid?
6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 440.58 g/mol, XLogP of 6.60, 6 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-(3-hydroxypropyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 10789247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).