[4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate

C18H16Cl2N2O2 — CID 144703120

IUPAC[4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(Cl)cc1C(C#N)Nc1cc(C)cc(Cl)c1
InChIInChI=1S/C18H16Cl2N2O2/c1-3-18(23)24-17-5-4-12(19)9-15(17)16(10-21)22-14-7-11(2)6-13(20)8-14/h4-9,16,22H,3H2,1-2H3
InChIKeyCPSUSGUZEFSBLX-UHFFFAOYSA-N
MW363.24 g/mol
LogP5.29
Rot. Bonds5

About [4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate

[4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate (PubChem CID 144703120) has the molecular formula C18H16Cl2N2O2 and a molecular weight of 363.24 g/mol. Its IUPAC name is [4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate
PubChem CID144703120
Molecular FormulaC18H16Cl2N2O2
Molecular Weight363.24 g/mol
Exact Mass362.06
IUPAC Name[4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(Cl)cc1C(C#N)Nc1cc(C)cc(Cl)c1
InChIInChI=1S/C18H16Cl2N2O2/c1-3-18(23)24-17-5-4-12(19)9-15(17)16(10-21)22-14-7-11(2)6-13(20)8-14/h4-9,16,22H,3H2,1-2H3
InChIKeyCPSUSGUZEFSBLX-UHFFFAOYSA-N
XLogP5.29
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.24
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate 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

[4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate
CID 86281135
[4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate
CID 90422765
[4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane
CID 144703125
2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile
CID 123588223
[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate
CID 86281532
[4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate
CID 123382364
(5-chloro-2-methylphenyl) propanoate
CID 131155608
2-(3-chloroanilino)-2-(2-ethylphenyl)acetonitrile
CID 62415277
2-(2,6-difluorophenyl)-2-(3-fluoro-5-methylanilino)acetonitrile
CID 79055378
2-(4-bromoanilino)-2-(5-bromo-2-methoxyphenyl)acetonitrile
CID 60988043
[4-(2,4-dichlorophenoxy)phenyl] propanoate
CID 67553768
(2S)-2-(3,5-dichloroanilino)-2-phenylacetonitrile
CID 6925339

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate?
The IUPAC name of [4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate (CID 144703120) is [4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate.
What is the SMILES notation for [4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate?
The canonical SMILES for [4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate is CCC(=O)Oc1ccc(Cl)cc1C(C#N)Nc1cc(C)cc(Cl)c1.
What is the InChIKey of [4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate?
The InChIKey is CPSUSGUZEFSBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2/c1-3-18(23)24-17-5-4-12(19)9-15(17)16(10-21)22-14-7-11(2)6-13(20)8-14/h4-9,16,22H,3H2,1-2H3.
What are the key properties of [4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate?
[4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate has a molecular weight of 363.24 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate is sourced from PubChem (CID 144703120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).