[1-oxo-1-(2-phenoxyanilino)propan-2-yl] (E)-3-(5-methyl-3-pyridinyl)prop-2-enoate

C24H22N2O4 — CID 166230046

IUPAC[1-oxo-1-(2-phenoxyanilino)propan-2-yl] (E)-3-(5-methyl-3-pyridinyl)prop-2-enoate
SMILESCc1cncc(/C=C/C(=O)OC(C)C(=O)Nc2ccccc2Oc2ccccc2)c1
InChIInChI=1S/C24H22N2O4/c1-17-14-19(16-25-15-17)12-13-23(27)29-18(2)24(28)26-21-10-6-7-11-22(21)30-20-8-4-3-5-9-20/h3-16,18H,1-2H3,(H,26,28)/b13-12+
InChIKeyBUFHXZJJRNTVBH-OUKQBFOZSA-N
MW402.45 g/mol
LogP4.77
Rot. Bonds7

About [1-oxo-1-(2-phenoxyanilino)propan-2-yl] (E)-3-(5-methyl-3-pyridinyl)prop-2-enoate

[1-oxo-1-(2-phenoxyanilino)propan-2-yl] (E)-3-(5-methyl-3-pyridinyl)prop-2-enoate (PubChem CID 166230046) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [1-oxo-1-(2-phenoxyanilino)propan-2-yl] (E)-3-(5-methyl-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenoxyanilino)propan-2-yl] (E)-3-(5-methyl-3-pyridinyl)prop-2-enoate
PubChem CID166230046
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name[1-oxo-1-(2-phenoxyanilino)propan-2-yl] (E)-3-(5-methyl-3-pyridinyl)prop-2-enoate
SMILESCc1cncc(/C=C/C(=O)OC(C)C(=O)Nc2ccccc2Oc2ccccc2)c1
InChIInChI=1S/C24H22N2O4/c1-17-14-19(16-25-15-17)12-13-23(27)29-18(2)24(28)26-21-10-6-7-11-22(21)30-20-8-4-3-5-9-20/h3-16,18H,1-2H3,(H,26,28)/b13-12+
InChIKeyBUFHXZJJRNTVBH-OUKQBFOZSA-N
XLogP4.77
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3600561
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955945
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5116580
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 6111697
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882775
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740477
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(4-methylphenyl)prop-2-enoate
CID 3266177
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6244851
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517641
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5101559
methyl (Z)-3-(5-methyl-3-pyridinyl)prop-2-enoate
CID 45102648
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786039

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenoxyanilino)propan-2-yl] (E)-3-(5-methyl-3-pyridinyl)prop-2-enoate?
The IUPAC name of [1-oxo-1-(2-phenoxyanilino)propan-2-yl] (E)-3-(5-methyl-3-pyridinyl)prop-2-enoate (CID 166230046) is [1-oxo-1-(2-phenoxyanilino)propan-2-yl] (E)-3-(5-methyl-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(2-phenoxyanilino)propan-2-yl] (E)-3-(5-methyl-3-pyridinyl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-(2-phenoxyanilino)propan-2-yl] (E)-3-(5-methyl-3-pyridinyl)prop-2-enoate is Cc1cncc(/C=C/C(=O)OC(C)C(=O)Nc2ccccc2Oc2ccccc2)c1.
What is the InChIKey of [1-oxo-1-(2-phenoxyanilino)propan-2-yl] (E)-3-(5-methyl-3-pyridinyl)prop-2-enoate?
The InChIKey is BUFHXZJJRNTVBH-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-17-14-19(16-25-15-17)12-13-23(27)29-18(2)24(28)26-21-10-6-7-11-22(21)30-20-8-4-3-5-9-20/h3-16,18H,1-2H3,(H,26,28)/b13-12+.
What are the key properties of [1-oxo-1-(2-phenoxyanilino)propan-2-yl] (E)-3-(5-methyl-3-pyridinyl)prop-2-enoate?
[1-oxo-1-(2-phenoxyanilino)propan-2-yl] (E)-3-(5-methyl-3-pyridinyl)prop-2-enoate has a molecular weight of 402.45 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenoxyanilino)propan-2-yl] (E)-3-(5-methyl-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 166230046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).