methyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate

C22H12Cl3F2N3O3 — CID 20520265

IUPACmethyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate
SMILESCO/C(=N\C(=O)Nc1cc(Cl)c(Oc2ccc(C#N)c(Cl)c2)c(Cl)c1)c1c(F)cccc1F
InChIInChI=1S/C22H12Cl3F2N3O3/c1-32-21(19-17(26)3-2-4-18(19)27)30-22(31)29-12-7-15(24)20(16(25)8-12)33-13-6-5-11(10-28)14(23)9-13/h2-9H,1H3,(H,29,31)/b30-21-
InChIKeyOBWDGZPLSGRNJG-OFWBYEQRSA-N
MW510.71 g/mol
LogP7.21
Rot. Bonds4

About methyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate

methyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate (PubChem CID 20520265) has the molecular formula C22H12Cl3F2N3O3 and a molecular weight of 510.71 g/mol. Its IUPAC name is methyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate.

Molecular Properties

Compound Namemethyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate
PubChem CID20520265
Molecular FormulaC22H12Cl3F2N3O3
Molecular Weight510.71 g/mol
Exact Mass508.99
IUPAC Namemethyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate
SMILESCO/C(=N\C(=O)Nc1cc(Cl)c(Oc2ccc(C#N)c(Cl)c2)c(Cl)c1)c1c(F)cccc1F
InChIInChI=1S/C22H12Cl3F2N3O3/c1-32-21(19-17(26)3-2-4-18(19)27)30-22(31)29-12-7-15(24)20(16(25)8-12)33-13-6-5-11(10-28)14(23)9-13/h2-9H,1H3,(H,29,31)/b30-21-
InChIKeyOBWDGZPLSGRNJG-OFWBYEQRSA-N
XLogP7.21
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.71
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate?
The IUPAC name of methyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate (CID 20520265) is methyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate.
What is the SMILES notation for methyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate?
The canonical SMILES for methyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate is CO/C(=N\C(=O)Nc1cc(Cl)c(Oc2ccc(C#N)c(Cl)c2)c(Cl)c1)c1c(F)cccc1F.
What is the InChIKey of methyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate?
The InChIKey is OBWDGZPLSGRNJG-OFWBYEQRSA-N. The full InChI is InChI=1S/C22H12Cl3F2N3O3/c1-32-21(19-17(26)3-2-4-18(19)27)30-22(31)29-12-7-15(24)20(16(25)8-12)33-13-6-5-11(10-28)14(23)9-13/h2-9H,1H3,(H,29,31)/b30-21-.
What are the key properties of methyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate?
methyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate has a molecular weight of 510.71 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate is sourced from PubChem (CID 20520265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).