[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

C24H24N2O4 — CID 8880293

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)/C(C#N)=C/c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C24H24N2O4/c1-4-23(28)26-21-11-9-19(10-12-21)22(27)15-30-24(29)20(14-25)13-17-5-7-18(8-6-17)16(2)3/h5-13,16H,4,15H2,1-3H3,(H,26,28)/b20-13+
InChIKeyCUXHNNANXLMMDT-DEDYPNTBSA-N
MW404.47 g/mol
LogP4.49
Rot. Bonds8

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 8880293) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID8880293
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)/C(C#N)=C/c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C24H24N2O4/c1-4-23(28)26-21-11-9-19(10-12-21)22(27)15-30-24(29)20(14-25)13-17-5-7-18(8-6-17)16(2)3/h5-13,16H,4,15H2,1-3H3,(H,26,28)/b20-13+
InChIKeyCUXHNNANXLMMDT-DEDYPNTBSA-N
XLogP4.49
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580872
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580725
2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880237
ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 1186603
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-methylpropanoate
CID 7782413
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880488
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580800
[2-(4-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884482
[2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2645902

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 8880293) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is CCC(=O)Nc1ccc(C(=O)COC(=O)/C(C#N)=C/c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is CUXHNNANXLMMDT-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-4-23(28)26-21-11-9-19(10-12-21)22(27)15-30-24(29)20(14-25)13-17-5-7-18(8-6-17)16(2)3/h5-13,16H,4,15H2,1-3H3,(H,26,28)/b20-13+.
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 404.47 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 8880293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).