4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid

C30H34O4 — CID 19063007

IUPAC4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid
SMILESCOC(C)OC(C)c1ccc(C#Cc2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H34O4/c1-19(34-20(2)33-3)27-11-8-22(5-4-21-6-9-26(10-7-21)29(31)32)15-28(27)30-16-23-12-24(17-30)14-25(13-23)18-30/h6-11,15,19-20,23-25H,12-14,16-18H2,1-3H3,(H,31,32)
InChIKeyGCURXXJWZZEJDG-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.32
Rot. Bonds6

About 4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid

4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid (PubChem CID 19063007) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid
PubChem CID19063007
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid
SMILESCOC(C)OC(C)c1ccc(C#Cc2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H34O4/c1-19(34-20(2)33-3)27-11-8-22(5-4-21-6-9-26(10-7-21)29(31)32)15-28(27)30-16-23-12-24(17-30)14-25(13-23)18-30/h6-11,15,19-20,23-25H,12-14,16-18H2,1-3H3,(H,31,32)
InChIKeyGCURXXJWZZEJDG-UHFFFAOYSA-N
XLogP6.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.32
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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Related Compounds

4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid
CID 10112471
4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid
CID 54535599
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027
methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate
CID 19063023
4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 67584306
4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
CID 57126474
[4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone
CID 131719639
4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid
CID 24949107
2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid
CID 67626989
1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane
CID 173314517
2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid
CID 67627594
methane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 158237422

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid (CID 19063007) is 4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid is COC(C)OC(C)c1ccc(C#Cc2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid?
The InChIKey is GCURXXJWZZEJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4/c1-19(34-20(2)33-3)27-11-8-22(5-4-21-6-9-26(10-7-21)29(31)32)15-28(27)30-16-23-12-24(17-30)14-25(13-23)18-30/h6-11,15,19-20,23-25H,12-14,16-18H2,1-3H3,(H,31,32).
What are the key properties of 4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid?
4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid has a molecular weight of 458.60 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 19063007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).