[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

C22H18Cl2FN3O4 — CID 2494440

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1Cl
InChIInChI=1S/C22H18Cl2FN3O4/c1-13-17(22(24)28(27-13)16-6-3-14(25)4-7-16)8-10-21(30)32-12-20(29)26-15-5-9-19(31-2)18(23)11-15/h3-11H,12H2,1-2H3,(H,26,29)/b10-8+
InChIKeySMWSONCOXPBVJC-CSKARUKUSA-N
MW478.31 g/mol
LogP4.83
Rot. Bonds7

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 2494440) has the molecular formula C22H18Cl2FN3O4 and a molecular weight of 478.31 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID2494440
Molecular FormulaC22H18Cl2FN3O4
Molecular Weight478.31 g/mol
Exact Mass477.07
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1Cl
InChIInChI=1S/C22H18Cl2FN3O4/c1-13-17(22(24)28(27-13)16-6-3-14(25)4-7-16)8-10-21(30)32-12-20(29)26-15-5-9-19(31-2)18(23)11-15/h3-11H,12H2,1-2H3,(H,26,29)/b10-8+
InChIKeySMWSONCOXPBVJC-CSKARUKUSA-N
XLogP4.83
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.31
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 2494440) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is COc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is SMWSONCOXPBVJC-CSKARUKUSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O4/c1-13-17(22(24)28(27-13)16-6-3-14(25)4-7-16)8-10-21(30)32-12-20(29)26-15-5-9-19(31-2)18(23)11-15/h3-11H,12H2,1-2H3,(H,26,29)/b10-8+.
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 478.31 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2494440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).