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

C30H32O5 — CID 10227224

IUPAC6-[3-(1-adamantyl)-4-(2,3-dihydroxypropoxy)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccc(OCC(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C30H32O5/c31-16-26(32)17-35-28-6-5-24(22-1-2-23-11-25(29(33)34)4-3-21(23)10-22)12-27(28)30-13-18-7-19(14-30)9-20(8-18)15-30/h1-6,10-12,18-20,26,31-32H,7-9,13-17H2,(H,33,34)
InChIKeyHCGLZXMFTPFYBB-UHFFFAOYSA-N
MW472.58 g/mol
LogP5.40
Rot. Bonds7

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

6-[3-(1-adamantyl)-4-(2,3-dihydroxypropoxy)phenyl]naphthalene-2-carboxylic acid (PubChem CID 10227224) has the molecular formula C30H32O5 and a molecular weight of 472.58 g/mol. Its IUPAC name is 6-[3-(1-adamantyl)-4-(2,3-dihydroxypropoxy)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(1-adamantyl)-4-(2,3-dihydroxypropoxy)phenyl]naphthalene-2-carboxylic acid
PubChem CID10227224
Molecular FormulaC30H32O5
Molecular Weight472.58 g/mol
Exact Mass472.22
IUPAC Name6-[3-(1-adamantyl)-4-(2,3-dihydroxypropoxy)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccc(OCC(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C30H32O5/c31-16-26(32)17-35-28-6-5-24(22-1-2-23-11-25(29(33)34)4-3-21(23)10-22)12-27(28)30-13-18-7-19(14-30)9-20(8-18)15-30/h1-6,10-12,18-20,26,31-32H,7-9,13-17H2,(H,33,34)
InChIKeyHCGLZXMFTPFYBB-UHFFFAOYSA-N
XLogP5.40
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-adamantyl)-4-(2,3-dihydroxypropoxy)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-(1-adamantyl)-4-(2,3-dihydroxypropoxy)phenyl]naphthalene-2-carboxylic acid (CID 10227224) is 6-[3-(1-adamantyl)-4-(2,3-dihydroxypropoxy)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-(1-adamantyl)-4-(2,3-dihydroxypropoxy)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-(1-adamantyl)-4-(2,3-dihydroxypropoxy)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(-c3ccc(OCC(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1.
What is the InChIKey of 6-[3-(1-adamantyl)-4-(2,3-dihydroxypropoxy)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is HCGLZXMFTPFYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O5/c31-16-26(32)17-35-28-6-5-24(22-1-2-23-11-25(29(33)34)4-3-21(23)10-22)12-27(28)30-13-18-7-19(14-30)9-20(8-18)15-30/h1-6,10-12,18-20,26,31-32H,7-9,13-17H2,(H,33,34).
What are the key properties of 6-[3-(1-adamantyl)-4-(2,3-dihydroxypropoxy)phenyl]naphthalene-2-carboxylic acid?
6-[3-(1-adamantyl)-4-(2,3-dihydroxypropoxy)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 472.58 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-adamantyl)-4-(2,3-dihydroxypropoxy)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 10227224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).