ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate

C19H21IO4 — CID 91682320

IUPACethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate
SMILESCCOC(=O)c1cc(I)c(OCc2ccc(C)cc2)c(OCC)c1
InChIInChI=1S/C19H21IO4/c1-4-22-17-11-15(19(21)23-5-2)10-16(20)18(17)24-12-14-8-6-13(3)7-9-14/h6-11H,4-5,12H2,1-3H3
InChIKeyYWPSBIHQFPVURK-UHFFFAOYSA-N
MW440.28 g/mol
LogP4.75
Rot. Bonds7

About ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate

ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate (PubChem CID 91682320) has the molecular formula C19H21IO4 and a molecular weight of 440.28 g/mol. Its IUPAC name is ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate
PubChem CID91682320
Molecular FormulaC19H21IO4
Molecular Weight440.28 g/mol
Exact Mass440.05
IUPAC Nameethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate
SMILESCCOC(=O)c1cc(I)c(OCc2ccc(C)cc2)c(OCC)c1
InChIInChI=1S/C19H21IO4/c1-4-22-17-11-15(19(21)23-5-2)10-16(20)18(17)24-12-14-8-6-13(3)7-9-14/h6-11H,4-5,12H2,1-3H3
InChIKeyYWPSBIHQFPVURK-UHFFFAOYSA-N
XLogP4.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride
CID 91682361
ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 10602479
4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodobenzamide
CID 91682374
3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride
CID 91682355
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126124383
4-ethoxy-3-iodo-5-phenylmethoxybenzamide
CID 1008050
ethyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
CID 82057337
propyl 3-ethoxy-4-[(4-methylphenyl)methoxy]benzoate
CID 82186309
ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027234
ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126060860
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127038
N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126032322

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate?
The IUPAC name of ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate (CID 91682320) is ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate.
What is the SMILES notation for ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate?
The canonical SMILES for ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate is CCOC(=O)c1cc(I)c(OCc2ccc(C)cc2)c(OCC)c1.
What is the InChIKey of ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate?
The InChIKey is YWPSBIHQFPVURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IO4/c1-4-22-17-11-15(19(21)23-5-2)10-16(20)18(17)24-12-14-8-6-13(3)7-9-14/h6-11H,4-5,12H2,1-3H3.
What are the key properties of ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate?
ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate has a molecular weight of 440.28 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate is sourced from PubChem (CID 91682320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).