2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate

C27H29O5- — CID 54719343

IUPAC2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate
SMILESCOc1cc(/C=C/C(=O)O)cc(OC)c1-c1ccc([O-])c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H30O5/c1-31-23-10-16(3-6-25(29)30)11-24(32-2)26(23)20-4-5-22(28)21(12-20)27-13-17-7-18(14-27)9-19(8-17)15-27/h3-6,10-12,17-19,28H,7-9,13-15H2,1-2H3,(H,29,30)/p-1/b6-3+
InChIKeyKOFXKJIZUJMWEG-ZZXKWVIFSA-M
MW433.52 g/mol
LogP5.01
Rot. Bonds6

About 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate

2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate (PubChem CID 54719343) has the molecular formula C27H29O5- and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate.

Molecular Properties

Compound Name2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate
PubChem CID54719343
Molecular FormulaC27H29O5-
Molecular Weight433.52 g/mol
Exact Mass433.20
IUPAC Name2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate
SMILESCOc1cc(/C=C/C(=O)O)cc(OC)c1-c1ccc([O-])c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H30O5/c1-31-23-10-16(3-6-25(29)30)11-24(32-2)26(23)20-4-5-22(28)21(12-20)27-13-17-7-18(14-27)9-19(8-17)15-27/h3-6,10-12,17-19,28H,7-9,13-15H2,1-2H3,(H,29,30)/p-1/b6-3+
InChIKeyKOFXKJIZUJMWEG-ZZXKWVIFSA-M
XLogP5.01
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate?
The IUPAC name of 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate (CID 54719343) is 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate.
What is the SMILES notation for 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate?
The canonical SMILES for 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate is COc1cc(/C=C/C(=O)O)cc(OC)c1-c1ccc([O-])c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate?
The InChIKey is KOFXKJIZUJMWEG-ZZXKWVIFSA-M. The full InChI is InChI=1S/C27H30O5/c1-31-23-10-16(3-6-25(29)30)11-24(32-2)26(23)20-4-5-22(28)21(12-20)27-13-17-7-18(14-27)9-19(8-17)15-27/h3-6,10-12,17-19,28H,7-9,13-15H2,1-2H3,(H,29,30)/p-1/b6-3+.
What are the key properties of 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate?
2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate has a molecular weight of 433.52 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate is sourced from PubChem (CID 54719343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).