ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate

C22H16Cl2FN3O5 — CID 20520294

IUPACethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate
SMILESCCO/C(=N\C(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c(Cl)c1)c1ccccc1F
InChIInChI=1S/C22H16Cl2FN3O5/c1-2-32-21(15-5-3-4-6-18(15)25)27-22(29)26-13-7-10-20(17(24)11-13)33-14-8-9-19(28(30)31)16(23)12-14/h3-12H,2H2,1H3,(H,26,29)/b27-21-
InChIKeyVVPNTCPXOPQWQY-MEFGMAGPSA-N
MW492.29 g/mol
LogP6.85
Rot. Bonds6

About ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate

ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate (PubChem CID 20520294) has the molecular formula C22H16Cl2FN3O5 and a molecular weight of 492.29 g/mol. Its IUPAC name is ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate.

Molecular Properties

Compound Nameethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate
PubChem CID20520294
Molecular FormulaC22H16Cl2FN3O5
Molecular Weight492.29 g/mol
Exact Mass491.05
IUPAC Nameethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate
SMILESCCO/C(=N\C(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c(Cl)c1)c1ccccc1F
InChIInChI=1S/C22H16Cl2FN3O5/c1-2-32-21(15-5-3-4-6-18(15)25)27-22(29)26-13-7-10-20(17(24)11-13)33-14-8-9-19(28(30)31)16(23)12-14/h3-12H,2H2,1H3,(H,26,29)/b27-21-
InChIKeyVVPNTCPXOPQWQY-MEFGMAGPSA-N
XLogP6.85
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.29
LogP ≤ 56.85
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'}

Analyze ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate
CID 70542751
ethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate
CID 70544484
propan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate
CID 70542856
ethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate
CID 70545220
N-(3-chloro-4-nitrophenyl)-2-fluorobenzamide
CID 18542951
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
1-(3-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665261
ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57105797
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-propanoylbenzenecarboximidate
CID 15592972
O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate
CID 139603749
2-(3-chloro-4-nitrophenoxy)-4-methylbenzenecarboximidamide
CID 62307325

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate?
The IUPAC name of ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate (CID 20520294) is ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate.
What is the SMILES notation for ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate?
The canonical SMILES for ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate is CCO/C(=N\C(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c(Cl)c1)c1ccccc1F.
What is the InChIKey of ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate?
The InChIKey is VVPNTCPXOPQWQY-MEFGMAGPSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O5/c1-2-32-21(15-5-3-4-6-18(15)25)27-22(29)26-13-7-10-20(17(24)11-13)33-14-8-9-19(28(30)31)16(23)12-14/h3-12H,2H2,1H3,(H,26,29)/b27-21-.
What are the key properties of ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate?
ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate has a molecular weight of 492.29 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate is sourced from PubChem (CID 20520294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).