ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate

C17H16I2O4 — CID 10602479

IUPACethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate
SMILESCCOC(=O)c1cc(I)c(OCc2ccc(OC)cc2)c(I)c1
InChIInChI=1S/C17H16I2O4/c1-3-22-17(20)12-8-14(18)16(15(19)9-12)23-10-11-4-6-13(21-2)7-5-11/h4-9H,3,10H2,1-2H3
InChIKeyFYWMFZULWUYCLE-UHFFFAOYSA-N
MW538.12 g/mol
LogP4.66
Rot. Bonds6

About ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate

ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate (PubChem CID 10602479) has the molecular formula C17H16I2O4 and a molecular weight of 538.12 g/mol. Its IUPAC name is ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate.

Molecular Properties

Compound Nameethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate
PubChem CID10602479
Molecular FormulaC17H16I2O4
Molecular Weight538.12 g/mol
Exact Mass537.91
IUPAC Nameethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate
SMILESCCOC(=O)c1cc(I)c(OCc2ccc(OC)cc2)c(I)c1
InChIInChI=1S/C17H16I2O4/c1-3-22-17(20)12-8-14(18)16(15(19)9-12)23-10-11-4-6-13(21-2)7-5-11/h4-9H,3,10H2,1-2H3
InChIKeyFYWMFZULWUYCLE-UHFFFAOYSA-N
XLogP4.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.12
LogP ≤ 54.66
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

ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate
CID 91682320
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[(4-methoxyphenyl)methoxy]-3,5-bis[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]benzoate
CID 10843386
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 4-[(4-aminophenoxy)methyl]benzoate
CID 39109130
ethyl 4-[[1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-4-oxo-3-pyridinyl]oxymethyl]benzoate
CID 84572358
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate
CID 58334561
ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate
CID 144592491
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
CID 7643441
3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride
CID 91682361

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate?
The IUPAC name of ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate (CID 10602479) is ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate.
What is the SMILES notation for ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate?
The canonical SMILES for ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate is CCOC(=O)c1cc(I)c(OCc2ccc(OC)cc2)c(I)c1.
What is the InChIKey of ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate?
The InChIKey is FYWMFZULWUYCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16I2O4/c1-3-22-17(20)12-8-14(18)16(15(19)9-12)23-10-11-4-6-13(21-2)7-5-11/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate?
ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate has a molecular weight of 538.12 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate is sourced from PubChem (CID 10602479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).