tert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate

C20H22ClNO2 — CID 46854504

IUPACtert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO2/c1-20(2,3)24-19(23)18(13-15-7-5-4-6-8-15)22-14-16-9-11-17(21)12-10-16/h4-12,14,18H,13H2,1-3H3/b22-14+
InChIKeyYMUWJEMQRZSSCW-HYARGMPZSA-N
MW343.85 g/mol
LogP4.71
Rot. Bonds5

About tert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate

tert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate (PubChem CID 46854504) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is tert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate
PubChem CID46854504
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Nametert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO2/c1-20(2,3)24-19(23)18(13-15-7-5-4-6-8-15)22-14-16-9-11-17(21)12-10-16/h4-12,14,18H,13H2,1-3H3/b22-14+
InChIKeyYMUWJEMQRZSSCW-HYARGMPZSA-N
XLogP4.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate (CID 46854504) is tert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate is CC(C)(C)OC(=O)C(Cc1ccccc1)/N=C/c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate?
The InChIKey is YMUWJEMQRZSSCW-HYARGMPZSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-20(2,3)24-19(23)18(13-15-7-5-4-6-8-15)22-14-16-9-11-17(21)12-10-16/h4-12,14,18H,13H2,1-3H3/b22-14+.
What are the key properties of tert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate?
tert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate has a molecular weight of 343.85 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate is sourced from PubChem (CID 46854504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).