ethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate

C19H22INO4 — CID 162352690

IUPACethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate
SMILESCCOC(=O)c1cc(OCC)c(I)cc1CNOCc1ccccc1
InChIInChI=1S/C19H22INO4/c1-3-23-18-11-16(19(22)24-4-2)15(10-17(18)20)12-21-25-13-14-8-6-5-7-9-14/h5-11,21H,3-4,12-13H2,1-2H3
InChIKeyLKZIYAXWFZTHSM-UHFFFAOYSA-N
MW455.29 g/mol
LogP4.09
Rot. Bonds9

About ethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate

ethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate (PubChem CID 162352690) has the molecular formula C19H22INO4 and a molecular weight of 455.29 g/mol. Its IUPAC name is ethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate.

Molecular Properties

Compound Nameethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate
PubChem CID162352690
Molecular FormulaC19H22INO4
Molecular Weight455.29 g/mol
Exact Mass455.06
IUPAC Nameethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate
SMILESCCOC(=O)c1cc(OCC)c(I)cc1CNOCc1ccccc1
InChIInChI=1S/C19H22INO4/c1-3-23-18-11-16(19(22)24-4-2)15(10-17(18)20)12-21-25-13-14-8-6-5-7-9-14/h5-11,21H,3-4,12-13H2,1-2H3
InChIKeyLKZIYAXWFZTHSM-UHFFFAOYSA-N
XLogP4.09
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-ethoxy-4-iodobenzoate
CID 154376302
ethyl 5-ethoxy-4-iodo-2-methylbenzoate
CID 162352683
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
3-methyl-4-[(phenylmethoxyamino)methyl]benzamide
CID 114480423
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
3-methyl-4-[(phenylmethoxyamino)methyl]phenol
CID 82622246
methyl 3-[(phenylmethoxyamino)methyl]furan-2-carboxylate
CID 82709261
5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid
CID 103254478
diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate
CID 134215432
1-(3-ethoxyphenyl)-N-phenylmethoxymethanamine
CID 82708969
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine
CID 82710582

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate?
The IUPAC name of ethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate (CID 162352690) is ethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate.
What is the SMILES notation for ethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate?
The canonical SMILES for ethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate is CCOC(=O)c1cc(OCC)c(I)cc1CNOCc1ccccc1.
What is the InChIKey of ethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate?
The InChIKey is LKZIYAXWFZTHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22INO4/c1-3-23-18-11-16(19(22)24-4-2)15(10-17(18)20)12-21-25-13-14-8-6-5-7-9-14/h5-11,21H,3-4,12-13H2,1-2H3.
What are the key properties of ethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate?
ethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate has a molecular weight of 455.29 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate is sourced from PubChem (CID 162352690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).