[4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate

C19H19ClN2O4 — CID 86281135

IUPAC[4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(Cl)cc1C(C#N)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C19H19ClN2O4/c1-4-19(23)26-18-6-5-12(20)7-16(18)17(11-21)22-13-8-14(24-2)10-15(9-13)25-3/h5-10,17,22H,4H2,1-3H3
InChIKeyFMQXNWVTKNPXAT-UHFFFAOYSA-N
MW374.82 g/mol
LogP4.35
Rot. Bonds7

About [4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate

[4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate (PubChem CID 86281135) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is [4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate
PubChem CID86281135
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name[4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(Cl)cc1C(C#N)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C19H19ClN2O4/c1-4-19(23)26-18-6-5-12(20)7-16(18)17(11-21)22-13-8-14(24-2)10-15(9-13)25-3/h5-10,17,22H,4H2,1-3H3
InChIKeyFMQXNWVTKNPXAT-UHFFFAOYSA-N
XLogP4.35
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate?
The IUPAC name of [4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate (CID 86281135) is [4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate.
What is the SMILES notation for [4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate?
The canonical SMILES for [4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate is CCC(=O)Oc1ccc(Cl)cc1C(C#N)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of [4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate?
The InChIKey is FMQXNWVTKNPXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-4-19(23)26-18-6-5-12(20)7-16(18)17(11-21)22-13-8-14(24-2)10-15(9-13)25-3/h5-10,17,22H,4H2,1-3H3.
What are the key properties of [4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate?
[4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate has a molecular weight of 374.82 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate is sourced from PubChem (CID 86281135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).