2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid

C29H32O4 — CID 67627594

IUPAC2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid
SMILESCC(CO)COc1ccc(C#Cc2ccccc2C(=O)O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H32O4/c1-19(17-30)18-33-27-9-7-20(6-8-24-4-2-3-5-25(24)28(31)32)13-26(27)29-14-21-10-22(15-29)12-23(11-21)16-29/h2-5,7,9,13,19,21-23,30H,10-12,14-18H2,1H3,(H,31,32)
InChIKeyYBWZHRGURZRMMK-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.26
Rot. Bonds6

About 2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid

2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid (PubChem CID 67627594) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is 2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid
PubChem CID67627594
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid
SMILESCC(CO)COc1ccc(C#Cc2ccccc2C(=O)O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H32O4/c1-19(17-30)18-33-27-9-7-20(6-8-24-4-2-3-5-25(24)28(31)32)13-26(27)29-14-21-10-22(15-29)12-23(11-21)16-29/h2-5,7,9,13,19,21-23,30H,10-12,14-18H2,1H3,(H,31,32)
InChIKeyYBWZHRGURZRMMK-UHFFFAOYSA-N
XLogP5.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid?
The IUPAC name of 2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid (CID 67627594) is 2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid?
The canonical SMILES for 2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid is CC(CO)COc1ccc(C#Cc2ccccc2C(=O)O)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid?
The InChIKey is YBWZHRGURZRMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4/c1-19(17-30)18-33-27-9-7-20(6-8-24-4-2-3-5-25(24)28(31)32)13-26(27)29-14-21-10-22(15-29)12-23(11-21)16-29/h2-5,7,9,13,19,21-23,30H,10-12,14-18H2,1H3,(H,31,32).
What are the key properties of 2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid?
2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid has a molecular weight of 444.57 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 67627594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).