ethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate

C22H16Cl3N3O5 — CID 70544484

IUPACethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate
SMILESCCOC(=NC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c(Cl)c1)c1ccccc1Cl
InChIInChI=1S/C22H16Cl3N3O5/c1-2-32-21(15-5-3-4-6-16(15)23)27-22(29)26-13-7-10-20(18(25)11-13)33-14-8-9-19(28(30)31)17(24)12-14/h3-12H,2H2,1H3,(H,26,29)
InChIKeyXBMHJNXVTUHDBU-UHFFFAOYSA-N
MW508.75 g/mol
LogP7.36
Rot. Bonds6

About ethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate

ethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate (PubChem CID 70544484) has the molecular formula C22H16Cl3N3O5 and a molecular weight of 508.75 g/mol. Its IUPAC name is ethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate.

Molecular Properties

Compound Nameethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate
PubChem CID70544484
Molecular FormulaC22H16Cl3N3O5
Molecular Weight508.75 g/mol
Exact Mass507.02
IUPAC Nameethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate
SMILESCCOC(=NC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c(Cl)c1)c1ccccc1Cl
InChIInChI=1S/C22H16Cl3N3O5/c1-2-32-21(15-5-3-4-6-16(15)23)27-22(29)26-13-7-10-20(18(25)11-13)33-14-8-9-19(28(30)31)17(24)12-14/h3-12H,2H2,1H3,(H,26,29)
InChIKeyXBMHJNXVTUHDBU-UHFFFAOYSA-N
XLogP7.36
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate
CID 20520294
ethyl N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate
CID 70542751
ethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate
CID 70545220
decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate
CID 15132508
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588
propan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate
CID 70542856
2-(3-chloro-4-nitrophenoxy)-4-methylbenzenecarboximidamide
CID 62307325
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
5-(2-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70464869
ethyl 4-(4-acetamido-2-chlorophenoxy)benzoate
CID 132591036
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-propanoylbenzenecarboximidate
CID 15592972
ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57105797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate?
The IUPAC name of ethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate (CID 70544484) is ethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate.
What is the SMILES notation for ethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate?
The canonical SMILES for ethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate is CCOC(=NC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c(Cl)c1)c1ccccc1Cl.
What is the InChIKey of ethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate?
The InChIKey is XBMHJNXVTUHDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N3O5/c1-2-32-21(15-5-3-4-6-16(15)23)27-22(29)26-13-7-10-20(18(25)11-13)33-14-8-9-19(28(30)31)17(24)12-14/h3-12H,2H2,1H3,(H,26,29).
What are the key properties of ethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate?
ethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate has a molecular weight of 508.75 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate is sourced from PubChem (CID 70544484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).