2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid

C30H34O4 — CID 67626989

IUPAC2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid
SMILESCCOC(Cc1ccc(C#Cc2ccccc2C(=O)O)cc1C12CC3CC(CC(C3)C1)C2)OC
InChIInChI=1S/C30H34O4/c1-3-34-28(33-2)16-25-11-9-20(8-10-24-6-4-5-7-26(24)29(31)32)15-27(25)30-17-21-12-22(18-30)14-23(13-21)19-30/h4-7,9,11,15,21-23,28H,3,12-14,16-19H2,1-2H3,(H,31,32)
InChIKeyAENVEQXIIKZZHI-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.80
Rot. Bonds7

About 2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid

2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid (PubChem CID 67626989) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid
PubChem CID67626989
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid
SMILESCCOC(Cc1ccc(C#Cc2ccccc2C(=O)O)cc1C12CC3CC(CC(C3)C1)C2)OC
InChIInChI=1S/C30H34O4/c1-3-34-28(33-2)16-25-11-9-20(8-10-24-6-4-5-7-26(24)29(31)32)15-27(25)30-17-21-12-22(18-30)14-23(13-21)19-30/h4-7,9,11,15,21-23,28H,3,12-14,16-19H2,1-2H3,(H,31,32)
InChIKeyAENVEQXIIKZZHI-UHFFFAOYSA-N
XLogP5.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid?
The IUPAC name of 2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid (CID 67626989) is 2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid?
The canonical SMILES for 2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid is CCOC(Cc1ccc(C#Cc2ccccc2C(=O)O)cc1C12CC3CC(CC(C3)C1)C2)OC.
What is the InChIKey of 2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid?
The InChIKey is AENVEQXIIKZZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4/c1-3-34-28(33-2)16-25-11-9-20(8-10-24-6-4-5-7-26(24)29(31)32)15-27(25)30-17-21-12-22(18-30)14-23(13-21)19-30/h4-7,9,11,15,21-23,28H,3,12-14,16-19H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid?
2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid has a molecular weight of 458.60 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 67626989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).