4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]ethenyl]benzoic acid

C25H26O3 — CID 10523459

IUPAC4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C25H26O3/c26-23-8-5-17(2-1-16-3-6-21(7-4-16)24(27)28)12-22(23)25-13-18-9-19(14-25)11-20(10-18)15-25/h1-8,12,18-20,26H,9-11,13-15H2,(H,27,28)/b2-1+
InChIKeyRSLQVUINGFHONZ-OWOJBTEDSA-N
MW374.48 g/mol
LogP5.73
Rot. Bonds4

About 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]ethenyl]benzoic acid

4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]ethenyl]benzoic acid (PubChem CID 10523459) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]ethenyl]benzoic acid
PubChem CID10523459
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C25H26O3/c26-23-8-5-17(2-1-16-3-6-21(7-4-16)24(27)28)12-22(23)25-13-18-9-19(14-25)11-20(10-18)15-25/h1-8,12,18-20,26H,9-11,13-15H2,(H,27,28)/b2-1+
InChIKeyRSLQVUINGFHONZ-OWOJBTEDSA-N
XLogP5.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]ethenyl]benzoic acid (CID 10523459) is 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]ethenyl]benzoic acid is O=C(O)c1ccc(/C=C/c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]ethenyl]benzoic acid?
The InChIKey is RSLQVUINGFHONZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H26O3/c26-23-8-5-17(2-1-16-3-6-21(7-4-16)24(27)28)12-22(23)25-13-18-9-19(14-25)11-20(10-18)15-25/h1-8,12,18-20,26H,9-11,13-15H2,(H,27,28)/b2-1+.
What are the key properties of 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]ethenyl]benzoic acid?
4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]ethenyl]benzoic acid has a molecular weight of 374.48 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]ethenyl]benzoic acid is sourced from PubChem (CID 10523459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).