2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate

C26H27O4- — CID 54719344

IUPAC2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate
SMILESCOc1ccc(-c2ccc([O-])c(C34CC5CC(CC(C5)C3)C4)c2)cc1/C=C/C(=O)O
InChIInChI=1S/C26H28O4/c1-30-24-6-3-19(11-21(24)4-7-25(28)29)20-2-5-23(27)22(12-20)26-13-16-8-17(14-26)10-18(9-16)15-26/h2-7,11-12,16-18,27H,8-10,13-15H2,1H3,(H,28,29)/p-1/b7-4+
InChIKeyPEVOZBXLKNXPEO-QPJJXVBHSA-M
MW403.50 g/mol
LogP5.00
Rot. Bonds5

About 2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate

2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate (PubChem CID 54719344) has the molecular formula C26H27O4- and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate.

Molecular Properties

Compound Name2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate
PubChem CID54719344
Molecular FormulaC26H27O4-
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Name2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate
SMILESCOc1ccc(-c2ccc([O-])c(C34CC5CC(CC(C5)C3)C4)c2)cc1/C=C/C(=O)O
InChIInChI=1S/C26H28O4/c1-30-24-6-3-19(11-21(24)4-7-25(28)29)20-2-5-23(27)22(12-20)26-13-16-8-17(14-26)10-18(9-16)15-26/h2-7,11-12,16-18,27H,8-10,13-15H2,1H3,(H,28,29)/p-1/b7-4+
InChIKeyPEVOZBXLKNXPEO-QPJJXVBHSA-M
XLogP5.00
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate?
The IUPAC name of 2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate (CID 54719344) is 2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate.
What is the SMILES notation for 2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate?
The canonical SMILES for 2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate is COc1ccc(-c2ccc([O-])c(C34CC5CC(CC(C5)C3)C4)c2)cc1/C=C/C(=O)O.
What is the InChIKey of 2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate?
The InChIKey is PEVOZBXLKNXPEO-QPJJXVBHSA-M. The full InChI is InChI=1S/C26H28O4/c1-30-24-6-3-19(11-21(24)4-7-25(28)29)20-2-5-23(27)22(12-20)26-13-16-8-17(14-26)10-18(9-16)15-26/h2-7,11-12,16-18,27H,8-10,13-15H2,1H3,(H,28,29)/p-1/b7-4+.
What are the key properties of 2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate?
2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate has a molecular weight of 403.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate is sourced from PubChem (CID 54719344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).