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

C19H16Cl2FNO3 — CID 3660309

IUPAC[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(F)cc1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2FNO3/c20-15-5-4-14(17(21)11-15)9-10-23-18(24)12-26-19(25)8-3-13-1-6-16(22)7-2-13/h1-8,11H,9-10,12H2,(H,23,24)
InChIKeyNGBVNSWRHNWXNS-UHFFFAOYSA-N
MW396.25 g/mol
LogP4.05
Rot. Bonds7

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

[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate (PubChem CID 3660309) has the molecular formula C19H16Cl2FNO3 and a molecular weight of 396.25 g/mol. Its IUPAC name is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
PubChem CID3660309
Molecular FormulaC19H16Cl2FNO3
Molecular Weight396.25 g/mol
Exact Mass395.05
IUPAC Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(F)cc1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2FNO3/c20-15-5-4-14(17(21)11-15)9-10-23-18(24)12-26-19(25)8-3-13-1-6-16(22)7-2-13/h1-8,11H,9-10,12H2,(H,23,24)
InChIKeyNGBVNSWRHNWXNS-UHFFFAOYSA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 54.05
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-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate (CID 3660309) is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate is O=C(COC(=O)C=Cc1ccc(F)cc1)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is NGBVNSWRHNWXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FNO3/c20-15-5-4-14(17(21)11-15)9-10-23-18(24)12-26-19(25)8-3-13-1-6-16(22)7-2-13/h1-8,11H,9-10,12H2,(H,23,24).
What are the key properties of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate?
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 396.25 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 3660309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).