3-[4-[3-(1-adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid

C26H26O3 — CID 10110701

IUPAC3-[4-[3-(1-adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid
SMILESCOc1ccc(-c2ccc(C#CC(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H26O3/c1-29-24-8-7-22(21-5-2-17(3-6-21)4-9-25(27)28)13-23(24)26-14-18-10-19(15-26)12-20(11-18)16-26/h2-3,5-8,13,18-20H,10-12,14-16H2,1H3,(H,27,28)
InChIKeyQBSXOTSRUJKIRV-UHFFFAOYSA-N
MW386.49 g/mol
LogP5.27
Rot. Bonds3

About 3-[4-[3-(1-adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid

3-[4-[3-(1-adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid (PubChem CID 10110701) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-[4-[3-(1-adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[4-[3-(1-adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid
PubChem CID10110701
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name3-[4-[3-(1-adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid
SMILESCOc1ccc(-c2ccc(C#CC(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H26O3/c1-29-24-8-7-22(21-5-2-17(3-6-21)4-9-25(27)28)13-23(24)26-14-18-10-19(15-26)12-20(11-18)16-26/h2-3,5-8,13,18-20H,10-12,14-16H2,1H3,(H,27,28)
InChIKeyQBSXOTSRUJKIRV-UHFFFAOYSA-N
XLogP5.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1-adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid?
The IUPAC name of 3-[4-[3-(1-adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid (CID 10110701) is 3-[4-[3-(1-adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[4-[3-(1-adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[4-[3-(1-adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid is COc1ccc(-c2ccc(C#CC(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[4-[3-(1-adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid?
The InChIKey is QBSXOTSRUJKIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O3/c1-29-24-8-7-22(21-5-2-17(3-6-21)4-9-25(27)28)13-23(24)26-14-18-10-19(15-26)12-20(11-18)16-26/h2-3,5-8,13,18-20H,10-12,14-16H2,1H3,(H,27,28).
What are the key properties of 3-[4-[3-(1-adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid?
3-[4-[3-(1-adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid has a molecular weight of 386.49 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1-adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid is sourced from PubChem (CID 10110701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).