methyl 4-iodo-3-(2-methoxyethyl)-5-(methoxymethoxymethyl)benzoate

C14H19IO5 — CID 176884762

IUPACmethyl 4-iodo-3-(2-methoxyethyl)-5-(methoxymethoxymethyl)benzoate
SMILESCOCCc1cc(C(=O)OC)cc(COCOC)c1I
InChIInChI=1S/C14H19IO5/c1-17-5-4-10-6-11(14(16)19-3)7-12(13(10)15)8-20-9-18-2/h6-7H,4-5,8-9H2,1-3H3
InChIKeyCYSCHHDSIRWSCH-UHFFFAOYSA-N
MW394.21 g/mol
LogP2.39
Rot. Bonds8

About methyl 4-iodo-3-(2-methoxyethyl)-5-(methoxymethoxymethyl)benzoate

methyl 4-iodo-3-(2-methoxyethyl)-5-(methoxymethoxymethyl)benzoate (PubChem CID 176884762) has the molecular formula C14H19IO5 and a molecular weight of 394.21 g/mol. Its IUPAC name is methyl 4-iodo-3-(2-methoxyethyl)-5-(methoxymethoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-iodo-3-(2-methoxyethyl)-5-(methoxymethoxymethyl)benzoate
PubChem CID176884762
Molecular FormulaC14H19IO5
Molecular Weight394.21 g/mol
Exact Mass394.03
IUPAC Namemethyl 4-iodo-3-(2-methoxyethyl)-5-(methoxymethoxymethyl)benzoate
SMILESCOCCc1cc(C(=O)OC)cc(COCOC)c1I
InChIInChI=1S/C14H19IO5/c1-17-5-4-10-6-11(14(16)19-3)7-12(13(10)15)8-20-9-18-2/h6-7H,4-5,8-9H2,1-3H3
InChIKeyCYSCHHDSIRWSCH-UHFFFAOYSA-N
XLogP2.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
methyl 4-cyano-3-ethyl-5-iodobenzoate
CID 131410878
ethane;methyl 4-cyano-3-(methoxymethyl)benzoate
CID 144882044
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883
methyl 3-ethyl-5-(methoxymethoxy)benzoate
CID 59017125
bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 5-(methylamino)benzene-1,3-dicarboxylate
CID 102205051
3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate
CID 170984662
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
methyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate
CID 10020919
methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate
CID 175749351
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate
CID 11705792

Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-3-(2-methoxyethyl)-5-(methoxymethoxymethyl)benzoate?
The IUPAC name of methyl 4-iodo-3-(2-methoxyethyl)-5-(methoxymethoxymethyl)benzoate (CID 176884762) is methyl 4-iodo-3-(2-methoxyethyl)-5-(methoxymethoxymethyl)benzoate.
What is the SMILES notation for methyl 4-iodo-3-(2-methoxyethyl)-5-(methoxymethoxymethyl)benzoate?
The canonical SMILES for methyl 4-iodo-3-(2-methoxyethyl)-5-(methoxymethoxymethyl)benzoate is COCCc1cc(C(=O)OC)cc(COCOC)c1I.
What is the InChIKey of methyl 4-iodo-3-(2-methoxyethyl)-5-(methoxymethoxymethyl)benzoate?
The InChIKey is CYSCHHDSIRWSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO5/c1-17-5-4-10-6-11(14(16)19-3)7-12(13(10)15)8-20-9-18-2/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of methyl 4-iodo-3-(2-methoxyethyl)-5-(methoxymethoxymethyl)benzoate?
methyl 4-iodo-3-(2-methoxyethyl)-5-(methoxymethoxymethyl)benzoate has a molecular weight of 394.21 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-3-(2-methoxyethyl)-5-(methoxymethoxymethyl)benzoate is sourced from PubChem (CID 176884762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).