[4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate

C17H14Cl2N2O3 — CID 90422765

IUPAC[4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate
SMILESCOc1ccc(NC(C#N)c2cc(Cl)ccc2OC(C)=O)cc1Cl
InChIInChI=1S/C17H14Cl2N2O3/c1-10(22)24-16-5-3-11(18)7-13(16)15(9-20)21-12-4-6-17(23-2)14(19)8-12/h3-8,15,21H,1-2H3
InChIKeyUEVMIGUSJJRFDT-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.60
Rot. Bonds5

About [4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate

[4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate (PubChem CID 90422765) has the molecular formula C17H14Cl2N2O3 and a molecular weight of 365.22 g/mol. Its IUPAC name is [4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate
PubChem CID90422765
Molecular FormulaC17H14Cl2N2O3
Molecular Weight365.22 g/mol
Exact Mass364.04
IUPAC Name[4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate
SMILESCOc1ccc(NC(C#N)c2cc(Cl)ccc2OC(C)=O)cc1Cl
InChIInChI=1S/C17H14Cl2N2O3/c1-10(22)24-16-5-3-11(18)7-13(16)15(9-20)21-12-4-6-17(23-2)14(19)8-12/h3-8,15,21H,1-2H3
InChIKeyUEVMIGUSJJRFDT-UHFFFAOYSA-N
XLogP4.60
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate
CID 86281532
[4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate
CID 86281135
[4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane
CID 144703125
[4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate
CID 144703120
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 65026574
(2R)-2-(3-chloro-4-methoxyanilino)propanoic acid
CID 7039116
2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile
CID 123588223
2-(4-bromoanilino)-2-(5-bromo-2-methoxyphenyl)acetonitrile
CID 60988043
3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid
CID 79391077
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methoxyanilino)propanamide
CID 55430557
N-(3-chloro-4-methoxyphenyl)-2-cyanoacetamide
CID 3854691

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate?
The IUPAC name of [4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate (CID 90422765) is [4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate.
What is the SMILES notation for [4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate?
The canonical SMILES for [4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate is COc1ccc(NC(C#N)c2cc(Cl)ccc2OC(C)=O)cc1Cl.
What is the InChIKey of [4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate?
The InChIKey is UEVMIGUSJJRFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3/c1-10(22)24-16-5-3-11(18)7-13(16)15(9-20)21-12-4-6-17(23-2)14(19)8-12/h3-8,15,21H,1-2H3.
What are the key properties of [4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate?
[4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate has a molecular weight of 365.22 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate is sourced from PubChem (CID 90422765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).