dichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate

C24H24Cl2FeN2O5 — CID 20702125

IUPACdichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate
SMILESCOOCc1ccc(/N=C(\C)c2ccc(/C(C)=N/c3ccc(C(=O)OC)cc3)o2)cc1.Cl[Fe]Cl
InChIInChI=1S/C24H24N2O5.2ClH.Fe/c1-16(25-20-9-5-18(6-10-20)15-30-29-4)22-13-14-23(31-22)17(2)26-21-11-7-19(8-12-21)24(27)28-3;;;/h5-14H,15H2,1-4H3;2*1H;/q;;;+2/p-2/b25-16+,26-17+;;;
InChIKeyYRSFTMZZLZPBTG-DCUYYPNWSA-L
MW547.22 g/mol
LogP6.80
Rot. Bonds8

About dichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate

dichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate (PubChem CID 20702125) has the molecular formula C24H24Cl2FeN2O5 and a molecular weight of 547.22 g/mol. Its IUPAC name is dichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate.

Molecular Properties

Compound Namedichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate
PubChem CID20702125
Molecular FormulaC24H24Cl2FeN2O5
Molecular Weight547.22 g/mol
Exact Mass546.04
IUPAC Namedichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate
SMILESCOOCc1ccc(/N=C(\C)c2ccc(/C(C)=N/c3ccc(C(=O)OC)cc3)o2)cc1.Cl[Fe]Cl
InChIInChI=1S/C24H24N2O5.2ClH.Fe/c1-16(25-20-9-5-18(6-10-20)15-30-29-4)22-13-14-23(31-22)17(2)26-21-11-7-19(8-12-21)24(27)28-3;;;/h5-14H,15H2,1-4H3;2*1H;/q;;;+2/p-2/b25-16+,26-17+;;;
InChIKeyYRSFTMZZLZPBTG-DCUYYPNWSA-L
XLogP6.80
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.22
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate
CID 89207897
methyl 4-(dichloromethylideneamino)benzoate
CID 86178870
2-(2-methoxyethoxy)ethyl 4-(methylperoxymethyl)benzoate
CID 59927733
methyl 4-[(chloroamino)oxymethyl]benzoate
CID 88567653
methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
[4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride
CID 86695989
methyl 4-(sulfinylamino)benzoate
CID 13212869
methyl 4-(2-chloro-2-oxoacetyl)benzoate
CID 139757358
(4-methoxycarbonylphenyl)methyl 5-sulfamoylfuran-2-carboxylate
CID 46426101
(4-methoxycarbonylphenyl)methyl 5-(4-acetylphenyl)furan-2-carboxylate
CID 7728035
methyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 9172369
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050

Frequently Asked Questions

What is the IUPAC name of dichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate?
The IUPAC name of dichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate (CID 20702125) is dichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate.
What is the SMILES notation for dichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate?
The canonical SMILES for dichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate is COOCc1ccc(/N=C(\C)c2ccc(/C(C)=N/c3ccc(C(=O)OC)cc3)o2)cc1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate?
The InChIKey is YRSFTMZZLZPBTG-DCUYYPNWSA-L. The full InChI is InChI=1S/C24H24N2O5.2ClH.Fe/c1-16(25-20-9-5-18(6-10-20)15-30-29-4)22-13-14-23(31-22)17(2)26-21-11-7-19(8-12-21)24(27)28-3;;;/h5-14H,15H2,1-4H3;2*1H;/q;;;+2/p-2/b25-16+,26-17+;;;.
What are the key properties of dichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate?
dichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate has a molecular weight of 547.22 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;methyl 4-[1-[5-[C-methyl-N-[4-(methylperoxymethyl)phenyl]carbonimidoyl]furan-2-yl]ethylideneamino]benzoate is sourced from PubChem (CID 20702125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).