3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate

C30H36O5 — CID 67663589

IUPAC3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate
SMILESCOCCOCOc1ccc(CC=COC(=O)c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H36O5/c1-32-12-13-33-21-35-28-10-9-22(6-5-11-34-29(31)26-7-3-2-4-8-26)17-27(28)30-18-23-14-24(19-30)16-25(15-23)20-30/h2-5,7-11,17,23-25H,6,12-16,18-21H2,1H3
InChIKeyMDZVRNMXJIAQFS-UHFFFAOYSA-N
MW476.61 g/mol
LogP6.07
Rot. Bonds11

About 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate

3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate (PubChem CID 67663589) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate.

Molecular Properties

Compound Name3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate
PubChem CID67663589
Molecular FormulaC30H36O5
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Name3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate
SMILESCOCCOCOc1ccc(CC=COC(=O)c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H36O5/c1-32-12-13-33-21-35-28-10-9-22(6-5-11-34-29(31)26-7-3-2-4-8-26)17-27(28)30-18-23-14-24(19-30)16-25(15-23)20-30/h2-5,7-11,17,23-25H,6,12-16,18-21H2,1H3
InChIKeyMDZVRNMXJIAQFS-UHFFFAOYSA-N
XLogP6.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate
CID 159220930
1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone
CID 57060377
4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
CID 57126474
(E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 140637405
1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane
CID 54475408
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027
methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate
CID 169098452
[3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate
CID 142638833
[4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone
CID 131719639
(Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal
CID 19920635
CID 87929987
CID 87929987
4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid
CID 44561978

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate?
The IUPAC name of 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate (CID 67663589) is 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate.
What is the SMILES notation for 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate?
The canonical SMILES for 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate is COCCOCOc1ccc(CC=COC(=O)c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate?
The InChIKey is MDZVRNMXJIAQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O5/c1-32-12-13-33-21-35-28-10-9-22(6-5-11-34-29(31)26-7-3-2-4-8-26)17-27(28)30-18-23-14-24(19-30)16-25(15-23)20-30/h2-5,7-11,17,23-25H,6,12-16,18-21H2,1H3.
What are the key properties of 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate?
3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate has a molecular weight of 476.61 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate is sourced from PubChem (CID 67663589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).