3-[4-[3-(2-adamantyl)-4-hydroxyphenyl]phenyl]but-2-enoic acid

C26H28O3 — CID 163023786

IUPAC3-[4-[3-(2-adamantyl)-4-hydroxyphenyl]phenyl]but-2-enoic acid
SMILESCC(=CC(=O)O)c1ccc(-c2ccc(O)c(C3C4CC5CC(C4)CC3C5)c2)cc1
InChIInChI=1S/C26H28O3/c1-15(8-25(28)29)18-2-4-19(5-3-18)20-6-7-24(27)23(14-20)26-21-10-16-9-17(12-21)13-22(26)11-16/h2-8,14,16-17,21-22,26-27H,9-13H2,1H3,(H,28,29)
InChIKeySNHBSLQTKASLMP-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.09
Rot. Bonds4

About 3-[4-[3-(2-adamantyl)-4-hydroxyphenyl]phenyl]but-2-enoic acid

3-[4-[3-(2-adamantyl)-4-hydroxyphenyl]phenyl]but-2-enoic acid (PubChem CID 163023786) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-[4-[3-(2-adamantyl)-4-hydroxyphenyl]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3-(2-adamantyl)-4-hydroxyphenyl]phenyl]but-2-enoic acid
PubChem CID163023786
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name3-[4-[3-(2-adamantyl)-4-hydroxyphenyl]phenyl]but-2-enoic acid
SMILESCC(=CC(=O)O)c1ccc(-c2ccc(O)c(C3C4CC5CC(C4)CC3C5)c2)cc1
InChIInChI=1S/C26H28O3/c1-15(8-25(28)29)18-2-4-19(5-3-18)20-6-7-24(27)23(14-20)26-21-10-16-9-17(12-21)13-22(26)11-16/h2-8,14,16-17,21-22,26-27H,9-13H2,1H3,(H,28,29)
InChIKeySNHBSLQTKASLMP-UHFFFAOYSA-N
XLogP6.09
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 ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phenol, 4,4'-cyclohexylidenebis[2-methyl-
CID 75386
1,1-Bis(3-cyclohexyl-4-hydroxyphenyl)cyclohexane
CID 21943953
Ahpn
CID 135411
(E)-3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 9799518
2,4-Bis(1-Phenylethyl)Phenol
CID 102877
Ro 12-7310
CID 6438583
CD3254
CID 44566110
Adarotene
CID 9864378
2,2-Bis(2-hydroxy-5-biphenylyl)propane
CID 13059052
Selaginellin B
CID 101863274
Phenol, 4,4',4''-(1-methyl-1-propanyl-3-ylidene)tris[2-cyclohexyl-5-methyl-
CID 14228559
2,2-Bis(3-cyclohexyl-4-hydroxyphenyl)propane
CID 10938040

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-adamantyl)-4-hydroxyphenyl]phenyl]but-2-enoic acid?
The IUPAC name of 3-[4-[3-(2-adamantyl)-4-hydroxyphenyl]phenyl]but-2-enoic acid (CID 163023786) is 3-[4-[3-(2-adamantyl)-4-hydroxyphenyl]phenyl]but-2-enoic acid.
What is the SMILES notation for 3-[4-[3-(2-adamantyl)-4-hydroxyphenyl]phenyl]but-2-enoic acid?
The canonical SMILES for 3-[4-[3-(2-adamantyl)-4-hydroxyphenyl]phenyl]but-2-enoic acid is CC(=CC(=O)O)c1ccc(-c2ccc(O)c(C3C4CC5CC(C4)CC3C5)c2)cc1.
What is the InChIKey of 3-[4-[3-(2-adamantyl)-4-hydroxyphenyl]phenyl]but-2-enoic acid?
The InChIKey is SNHBSLQTKASLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-15(8-25(28)29)18-2-4-19(5-3-18)20-6-7-24(27)23(14-20)26-21-10-16-9-17(12-21)13-22(26)11-16/h2-8,14,16-17,21-22,26-27H,9-13H2,1H3,(H,28,29).
What are the key properties of 3-[4-[3-(2-adamantyl)-4-hydroxyphenyl]phenyl]but-2-enoic acid?
3-[4-[3-(2-adamantyl)-4-hydroxyphenyl]phenyl]but-2-enoic acid has a molecular weight of 388.51 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-adamantyl)-4-hydroxyphenyl]phenyl]but-2-enoic acid is sourced from PubChem (CID 163023786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).