[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C20H19ClFNO3 — CID 7880720

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFNO3/c1-3-15-6-4-5-13(2)20(15)23-18(24)12-26-19(25)10-8-14-7-9-17(22)16(21)11-14/h4-11H,3,12H2,1-2H3,(H,23,24)/b10-8+
InChIKeyIKZBMENFHGHMRK-CSKARUKUSA-N
MW375.83 g/mol
LogP4.55
Rot. Bonds6

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 7880720) has the molecular formula C20H19ClFNO3 and a molecular weight of 375.83 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID7880720
Molecular FormulaC20H19ClFNO3
Molecular Weight375.83 g/mol
Exact Mass375.10
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFNO3/c1-3-15-6-4-5-13(2)20(15)23-18(24)12-26-19(25)10-8-14-7-9-17(22)16(21)11-14/h4-11H,3,12H2,1-2H3,(H,23,24)/b10-8+
InChIKeyIKZBMENFHGHMRK-CSKARUKUSA-N
XLogP4.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 54.55
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-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 7880720) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is CCc1cccc(C)c1NC(=O)COC(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is IKZBMENFHGHMRK-CSKARUKUSA-N. The full InChI is InChI=1S/C20H19ClFNO3/c1-3-15-6-4-5-13(2)20(15)23-18(24)12-26-19(25)10-8-14-7-9-17(22)16(21)11-14/h4-11H,3,12H2,1-2H3,(H,23,24)/b10-8+.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 375.83 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7880720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).