4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid

C30H34O6 — CID 67584306

IUPAC4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid
SMILESCOCCOCOc1cc(C(O)C#Cc2ccc(C(=O)O)cc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H34O6/c1-34-10-11-35-19-36-28-15-25(27(31)9-4-20-2-5-24(6-3-20)29(32)33)7-8-26(28)30-16-21-12-22(17-30)14-23(13-21)18-30/h2-3,5-8,15,21-23,27,31H,10-14,16-19H2,1H3,(H,32,33)
InChIKeyPNIKXIHXYFQZCJ-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.94
Rot. Bonds9

About 4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid

4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid (PubChem CID 67584306) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid
PubChem CID67584306
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Name4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid
SMILESCOCCOCOc1cc(C(O)C#Cc2ccc(C(=O)O)cc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H34O6/c1-34-10-11-35-19-36-28-15-25(27(31)9-4-20-2-5-24(6-3-20)29(32)33)7-8-26(28)30-16-21-12-22(17-30)14-23(13-21)18-30/h2-3,5-8,15,21-23,27,31H,10-14,16-19H2,1H3,(H,32,33)
InChIKeyPNIKXIHXYFQZCJ-UHFFFAOYSA-N
XLogP4.94
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]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

1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone
CID 57060377
4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
CID 57126474
1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane
CID 54475408
[4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone
CID 131719639
[3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate
CID 67573015
4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid
CID 11304803
4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 25053551
3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate
CID 159220930
4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid
CID 44561978
4-[(3R)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 11751309
(E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 140637405
4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid
CID 10112471

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid?
The IUPAC name of 4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid (CID 67584306) is 4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid is COCCOCOc1cc(C(O)C#Cc2ccc(C(=O)O)cc2)ccc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid?
The InChIKey is PNIKXIHXYFQZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O6/c1-34-10-11-35-19-36-28-15-25(27(31)9-4-20-2-5-24(6-3-20)29(32)33)7-8-26(28)30-16-21-12-22(17-30)14-23(13-21)18-30/h2-3,5-8,15,21-23,27,31H,10-14,16-19H2,1H3,(H,32,33).
What are the key properties of 4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid?
4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid has a molecular weight of 490.60 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid is sourced from PubChem (CID 67584306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).