methyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate

C20H20ClNO3 — CID 170919343

IUPACmethyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate
SMILESCOC(=O)C(/C=C(\C)c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H20ClNO3/c1-14(16-8-10-17(21)11-9-16)12-18(20(24)25-2)19(23)22-13-15-6-4-3-5-7-15/h3-12,18H,13H2,1-2H3,(H,22,23)/b14-12+
InChIKeyCKSLERMZRKSPCX-WYMLVPIESA-N
MW357.84 g/mol
LogP3.85
Rot. Bonds6

About methyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate

methyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate (PubChem CID 170919343) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is methyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate
PubChem CID170919343
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Namemethyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate
SMILESCOC(=O)C(/C=C(\C)c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H20ClNO3/c1-14(16-8-10-17(21)11-9-16)12-18(20(24)25-2)19(23)22-13-15-6-4-3-5-7-15/h3-12,18H,13H2,1-2H3,(H,22,23)/b14-12+
InChIKeyCKSLERMZRKSPCX-WYMLVPIESA-N
XLogP3.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate?
The IUPAC name of methyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate (CID 170919343) is methyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate.
What is the SMILES notation for methyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate?
The canonical SMILES for methyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate is COC(=O)C(/C=C(\C)c1ccc(Cl)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of methyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate?
The InChIKey is CKSLERMZRKSPCX-WYMLVPIESA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-14(16-8-10-17(21)11-9-16)12-18(20(24)25-2)19(23)22-13-15-6-4-3-5-7-15/h3-12,18H,13H2,1-2H3,(H,22,23)/b14-12+.
What are the key properties of methyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate?
methyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate has a molecular weight of 357.84 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate is sourced from PubChem (CID 170919343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).