2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate

C16H20I2O5 — CID 102355419

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate
SMILESCOCCOCCOCCOC(=O)/C=C/c1cc(I)cc(I)c1
InChIInChI=1S/C16H20I2O5/c1-20-4-5-21-6-7-22-8-9-23-16(19)3-2-13-10-14(17)12-15(18)11-13/h2-3,10-12H,4-9H2,1H3/b3-2+
InChIKeyUIAJNLLFWGYUSY-NSCUHMNNSA-N
MW546.14 g/mol
LogP3.13
Rot. Bonds11

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate (PubChem CID 102355419) has the molecular formula C16H20I2O5 and a molecular weight of 546.14 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate
PubChem CID102355419
Molecular FormulaC16H20I2O5
Molecular Weight546.14 g/mol
Exact Mass545.94
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate
SMILESCOCCOCCOCCOC(=O)/C=C/c1cc(I)cc(I)c1
InChIInChI=1S/C16H20I2O5/c1-20-4-5-21-6-7-22-8-9-23-16(19)3-2-13-10-14(17)12-15(18)11-13/h2-3,10-12H,4-9H2,1H3/b3-2+
InChIKeyUIAJNLLFWGYUSY-NSCUHMNNSA-N
XLogP3.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.14
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
2-(2-methoxyethoxy)ethyl (Z)-but-2-enoate
CID 5385708
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
propyl 3-(4-iodophenyl)prop-2-enoate
CID 140807754
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
3-(3-iodo-5-methoxycarbonylphenyl)prop-2-enoic acid
CID 54396928
2-[2-(methylamino)ethoxy]ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 155475590
2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 78832150
methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate
CID 60562730
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
3-methoxypropyl (E)-3-(4-azido-3,5-difluorophenyl)prop-2-enoate
CID 170375790
2-[2-(tert-butylamino)ethoxy]ethyl (E)-3-phenylprop-2-enoate
CID 163977114

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate (CID 102355419) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate is COCCOCCOCCOC(=O)/C=C/c1cc(I)cc(I)c1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate?
The InChIKey is UIAJNLLFWGYUSY-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H20I2O5/c1-20-4-5-21-6-7-22-8-9-23-16(19)3-2-13-10-14(17)12-15(18)11-13/h2-3,10-12H,4-9H2,1H3/b3-2+.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate has a molecular weight of 546.14 g/mol, XLogP of 3.13, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-3-(3,5-diiodophenyl)prop-2-enoate is sourced from PubChem (CID 102355419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).