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

C27H26O2 — CID 19429731

IUPAC6-[3-(1-adamantyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3cccc(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C27H26O2/c28-26(29)24-7-6-22-11-21(4-5-23(22)12-24)20-2-1-3-25(13-20)27-14-17-8-18(15-27)10-19(9-17)16-27/h1-7,11-13,17-19H,8-10,14-16H2,(H,28,29)
InChIKeyPAUUABBTUMLNCS-UHFFFAOYSA-N
MW382.50 g/mol
LogP6.67
Rot. Bonds3

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

6-[3-(1-adamantyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 19429731) has the molecular formula C27H26O2 and a molecular weight of 382.50 g/mol. Its IUPAC name is 6-[3-(1-adamantyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(1-adamantyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID19429731
Molecular FormulaC27H26O2
Molecular Weight382.50 g/mol
Exact Mass382.19
IUPAC Name6-[3-(1-adamantyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3cccc(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C27H26O2/c28-26(29)24-7-6-22-11-21(4-5-23(22)12-24)20-2-1-3-25(13-20)27-14-17-8-18(15-27)10-19(9-17)16-27/h1-7,11-13,17-19H,8-10,14-16H2,(H,28,29)
InChIKeyPAUUABBTUMLNCS-UHFFFAOYSA-N
XLogP6.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-adamantyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-(1-adamantyl)phenyl]naphthalene-2-carboxylic acid (CID 19429731) is 6-[3-(1-adamantyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-(1-adamantyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-(1-adamantyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(-c3cccc(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1.
What is the InChIKey of 6-[3-(1-adamantyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is PAUUABBTUMLNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O2/c28-26(29)24-7-6-22-11-21(4-5-23(22)12-24)20-2-1-3-25(13-20)27-14-17-8-18(15-27)10-19(9-17)16-27/h1-7,11-13,17-19H,8-10,14-16H2,(H,28,29).
What are the key properties of 6-[3-(1-adamantyl)phenyl]naphthalene-2-carboxylic acid?
6-[3-(1-adamantyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 382.50 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-adamantyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 19429731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).