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

C27H20Cl2FN3O4 — CID 3921805

IUPAC[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C=CC(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C27H20Cl2FN3O4/c1-17-22(27(29)33(32-17)20-10-8-19(30)9-11-20)12-14-26(35)36-16-25(34)31-23-15-18(28)7-13-24(23)37-21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H,31,34)
InChIKeyYTSKQKHKKUKANF-UHFFFAOYSA-N
MW540.38 g/mol
LogP6.61
Rot. Bonds8

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

[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 3921805) has the molecular formula C27H20Cl2FN3O4 and a molecular weight of 540.38 g/mol. Its IUPAC name is [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID3921805
Molecular FormulaC27H20Cl2FN3O4
Molecular Weight540.38 g/mol
Exact Mass539.08
IUPAC Name[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C=CC(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C27H20Cl2FN3O4/c1-17-22(27(29)33(32-17)20-10-8-19(30)9-11-20)12-14-26(35)36-16-25(34)31-23-15-18(28)7-13-24(23)37-21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H,31,34)
InChIKeyYTSKQKHKKUKANF-UHFFFAOYSA-N
XLogP6.61
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.38
LogP ≤ 56.61
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-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 3921805) is [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C=CC(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is YTSKQKHKKUKANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2FN3O4/c1-17-22(27(29)33(32-17)20-10-8-19(30)9-11-20)12-14-26(35)36-16-25(34)31-23-15-18(28)7-13-24(23)37-21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H,31,34).
What are the key properties of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 540.38 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 3921805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).