2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid

C34H42O3 — CID 67626559

IUPAC2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid
SMILESCCCCCCCCCOc1ccc(C#Cc2ccccc2C(=O)O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H42O3/c1-2-3-4-5-6-7-10-17-37-32-16-14-25(13-15-29-11-8-9-12-30(29)33(35)36)21-31(32)34-22-26-18-27(23-34)20-28(19-26)24-34/h8-9,11-12,14,16,21,26-28H,2-7,10,17-20,22-24H2,1H3,(H,35,36)
InChIKeyOSJCZVIFRPEEQU-UHFFFAOYSA-N
MW498.71 g/mol
LogP8.38
Rot. Bonds11

About 2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid

2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid (PubChem CID 67626559) has the molecular formula C34H42O3 and a molecular weight of 498.71 g/mol. Its IUPAC name is 2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid
PubChem CID67626559
Molecular FormulaC34H42O3
Molecular Weight498.71 g/mol
Exact Mass498.31
IUPAC Name2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid
SMILESCCCCCCCCCOc1ccc(C#Cc2ccccc2C(=O)O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H42O3/c1-2-3-4-5-6-7-10-17-37-32-16-14-25(13-15-29-11-8-9-12-30(29)33(35)36)21-31(32)34-22-26-18-27(23-34)20-28(19-26)24-34/h8-9,11-12,14,16,21,26-28H,2-7,10,17-20,22-24H2,1H3,(H,35,36)
InChIKeyOSJCZVIFRPEEQU-UHFFFAOYSA-N
XLogP8.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid
CID 67627594
2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid
CID 67626989
2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid
CID 67627461
tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 66726408
5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid
CID 168826246
4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid
CID 67584296
4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
CID 57126474
2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid
CID 67591072
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid
CID 67590611
methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate
CID 19063023

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid?
The IUPAC name of 2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid (CID 67626559) is 2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid?
The canonical SMILES for 2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid is CCCCCCCCCOc1ccc(C#Cc2ccccc2C(=O)O)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid?
The InChIKey is OSJCZVIFRPEEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O3/c1-2-3-4-5-6-7-10-17-37-32-16-14-25(13-15-29-11-8-9-12-30(29)33(35)36)21-31(32)34-22-26-18-27(23-34)20-28(19-26)24-34/h8-9,11-12,14,16,21,26-28H,2-7,10,17-20,22-24H2,1H3,(H,35,36).
What are the key properties of 2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid?
2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid has a molecular weight of 498.71 g/mol, XLogP of 8.38, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid is sourced from PubChem (CID 67626559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).