[phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate

C30H33IO7 — CID 149344448

IUPAC[phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate
SMILESC=C(C)c1ccc(C(=O)OCCOC(=O)OI(OC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1
InChIInChI=1S/C30H33IO7/c1-20(2)24-8-10-25(11-9-24)27(32)35-12-13-36-29(34)38-31(26-6-4-3-5-7-26)37-28(33)30-17-21-14-22(18-30)16-23(15-21)19-30/h3-11,21-23H,1,12-19H2,2H3
InChIKeyYEUJAZZOKKPGBX-UHFFFAOYSA-N
MW632.49 g/mol
LogP7.00
Rot. Bonds9

About [phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate

[phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate (PubChem CID 149344448) has the molecular formula C30H33IO7 and a molecular weight of 632.49 g/mol. Its IUPAC name is [phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate
PubChem CID149344448
Molecular FormulaC30H33IO7
Molecular Weight632.49 g/mol
Exact Mass632.13
IUPAC Name[phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate
SMILESC=C(C)c1ccc(C(=O)OCCOC(=O)OI(OC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1
InChIInChI=1S/C30H33IO7/c1-20(2)24-8-10-25(11-9-24)27(32)35-12-13-36-29(34)38-31(26-6-4-3-5-7-26)37-28(33)30-17-21-14-22(18-30)16-23(15-21)19-30/h3-11,21-23H,1,12-19H2,2H3
InChIKeyYEUJAZZOKKPGBX-UHFFFAOYSA-N
XLogP7.00
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.49
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate 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-(4-prop-1-en-2-ylphenyl)ethyl 4-prop-1-en-2-ylbenzoate
CID 162070646
[4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 158621655
[[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate
CID 154601301
[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
CID 59465064
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate
CID 102460321
2-(adamantane-1-carbonyloxy)ethyl-butyl-ethyl-propylazanium;2-(adamantane-1-carbonyloxy)ethyl-ethyl-dipropylazanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium
CID 159190252
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321
[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate
CID 122386765
[2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate
CID 7752751
sulfanylmethyl 4-prop-1-en-2-ylbenzoate
CID 129179743
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572

Frequently Asked Questions

What is the IUPAC name of [phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate?
The IUPAC name of [phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate (CID 149344448) is [phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate.
What is the SMILES notation for [phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate?
The canonical SMILES for [phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate is C=C(C)c1ccc(C(=O)OCCOC(=O)OI(OC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1.
What is the InChIKey of [phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate?
The InChIKey is YEUJAZZOKKPGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33IO7/c1-20(2)24-8-10-25(11-9-24)27(32)35-12-13-36-29(34)38-31(26-6-4-3-5-7-26)37-28(33)30-17-21-14-22(18-30)16-23(15-21)19-30/h3-11,21-23H,1,12-19H2,2H3.
What are the key properties of [phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate?
[phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate has a molecular weight of 632.49 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate is sourced from PubChem (CID 149344448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).