5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol

C18H19IN2O5 — CID 173382063

IUPAC5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol
SMILESCCC(=NCOCc1ccc([N+](=O)[O-])cc1)c1cc(O)c(OC)cc1I
InChIInChI=1S/C18H19IN2O5/c1-3-16(14-8-17(22)18(25-2)9-15(14)19)20-11-26-10-12-4-6-13(7-5-12)21(23)24/h4-9,22H,3,10-11H2,1-2H3
InChIKeyJWUGJMNODUDCQI-UHFFFAOYSA-N
MW470.26 g/mol
LogP4.29
Rot. Bonds8

About 5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol

5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol (PubChem CID 173382063) has the molecular formula C18H19IN2O5 and a molecular weight of 470.26 g/mol. Its IUPAC name is 5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol.

Molecular Properties

Compound Name5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol
PubChem CID173382063
Molecular FormulaC18H19IN2O5
Molecular Weight470.26 g/mol
Exact Mass470.03
IUPAC Name5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol
SMILESCCC(=NCOCc1ccc([N+](=O)[O-])cc1)c1cc(O)c(OC)cc1I
InChIInChI=1S/C18H19IN2O5/c1-3-16(14-8-17(22)18(25-2)9-15(14)19)20-11-26-10-12-4-6-13(7-5-12)21(23)24/h4-9,22H,3,10-11H2,1-2H3
InChIKeyJWUGJMNODUDCQI-UHFFFAOYSA-N
XLogP4.29
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.26
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol
CID 140576102
2-methoxy-4-(4-methoxyphenyl)-5-[(E)-C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol
CID 25100557
1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine
CID 70210038
(4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate
CID 22600008
5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol
CID 159478248
4-[(4-nitrophenyl)methoxy]benzene-1,3-diol
CID 139941851
ethane;2-methoxy-4-nitrophenol
CID 91188946
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol
CID 139637273
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086
7-methoxy-8-[(4-nitrophenyl)methoxy]naphthalen-2-ol
CID 71568732

Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol?
The IUPAC name of 5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol (CID 173382063) is 5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol.
What is the SMILES notation for 5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol?
The canonical SMILES for 5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol is CCC(=NCOCc1ccc([N+](=O)[O-])cc1)c1cc(O)c(OC)cc1I.
What is the InChIKey of 5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol?
The InChIKey is JWUGJMNODUDCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O5/c1-3-16(14-8-17(22)18(25-2)9-15(14)19)20-11-26-10-12-4-6-13(7-5-12)21(23)24/h4-9,22H,3,10-11H2,1-2H3.
What are the key properties of 5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol?
5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol has a molecular weight of 470.26 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol is sourced from PubChem (CID 173382063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).