methyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate

C17H16ClNO2 — CID 2768800

IUPACmethyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2/c1-21-17(20)16(11-13-5-3-2-4-6-13)19-12-14-7-9-15(18)10-8-14/h2-10,12,16H,11H2,1H3/b19-12+
InChIKeyKCAWLBQPKIIOAP-XDHOZWIPSA-N
MW301.77 g/mol
LogP3.54
Rot. Bonds5

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

methyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate (PubChem CID 2768800) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate
PubChem CID2768800
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Namemethyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2/c1-21-17(20)16(11-13-5-3-2-4-6-13)19-12-14-7-9-15(18)10-8-14/h2-10,12,16H,11H2,1H3/b19-12+
InChIKeyKCAWLBQPKIIOAP-XDHOZWIPSA-N
XLogP3.54
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.54
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 methyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate (CID 2768800) is methyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)/N=C/c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate?
The InChIKey is KCAWLBQPKIIOAP-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-21-17(20)16(11-13-5-3-2-4-6-13)19-12-14-7-9-15(18)10-8-14/h2-10,12,16H,11H2,1H3/b19-12+.
What are the key properties of methyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate?
methyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate has a molecular weight of 301.77 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoate is sourced from PubChem (CID 2768800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).