[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C18H14Cl2FNO3 — CID 7779831

IUPAC[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(F)c1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2FNO3/c19-14-6-5-13(16(20)9-14)10-22-17(23)11-25-18(24)7-4-12-2-1-3-15(21)8-12/h1-9H,10-11H2,(H,22,23)/b7-4+
InChIKeyZRPSAGKMLJAUTL-QPJJXVBHSA-N
MW382.22 g/mol
LogP4.01
Rot. Bonds6

About [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 7779831) has the molecular formula C18H14Cl2FNO3 and a molecular weight of 382.22 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID7779831
Molecular FormulaC18H14Cl2FNO3
Molecular Weight382.22 g/mol
Exact Mass381.03
IUPAC Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(F)c1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2FNO3/c19-14-6-5-13(16(20)9-14)10-22-17(23)11-25-18(24)7-4-12-2-1-3-15(21)8-12/h1-9H,10-11H2,(H,22,23)/b7-4+
InChIKeyZRPSAGKMLJAUTL-QPJJXVBHSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 7779831) is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(F)c1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is ZRPSAGKMLJAUTL-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H14Cl2FNO3/c19-14-6-5-13(16(20)9-14)10-22-17(23)11-25-18(24)7-4-12-2-1-3-15(21)8-12/h1-9H,10-11H2,(H,22,23)/b7-4+.
What are the key properties of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 382.22 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7779831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).