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

C26H28O3 — CID 10385620

IUPAC4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H28O3/c1-16(8-17-2-4-21(5-3-17)25(28)29)22-6-7-24(27)23(12-22)26-13-18-9-19(14-26)11-20(10-18)15-26/h2-8,12,18-20,27H,9-11,13-15H2,1H3,(H,28,29)/b16-8+
InChIKeyFMXQRDBLCLYHLF-LZYBPNLTSA-N
MW388.51 g/mol
LogP6.12
Rot. Bonds4

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

4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]prop-1-enyl]benzoic acid (PubChem CID 10385620) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]prop-1-enyl]benzoic acid
PubChem CID10385620
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H28O3/c1-16(8-17-2-4-21(5-3-17)25(28)29)22-6-7-24(27)23(12-22)26-13-18-9-19(14-26)11-20(10-18)15-26/h2-8,12,18-20,27H,9-11,13-15H2,1H3,(H,28,29)/b16-8+
InChIKeyFMXQRDBLCLYHLF-LZYBPNLTSA-N
XLogP6.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.12
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]prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]prop-1-enyl]benzoic acid (CID 10385620) is 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]prop-1-enyl]benzoic acid is C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]prop-1-enyl]benzoic acid?
The InChIKey is FMXQRDBLCLYHLF-LZYBPNLTSA-N. The full InChI is InChI=1S/C26H28O3/c1-16(8-17-2-4-21(5-3-17)25(28)29)22-6-7-24(27)23(12-22)26-13-18-9-19(14-26)11-20(10-18)15-26/h2-8,12,18-20,27H,9-11,13-15H2,1H3,(H,28,29)/b16-8+.
What are the key properties of 4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]prop-1-enyl]benzoic acid?
4-[(E)-2-[3-(1-adamantyl)-4-hydroxyphenyl]prop-1-enyl]benzoic acid has a molecular weight of 388.51 g/mol, XLogP of 6.12, 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]prop-1-enyl]benzoic acid is sourced from PubChem (CID 10385620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).