methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate

C14H17NO3 — CID 851932

IUPACmethyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C14H17NO3/c1-10(2)11-6-4-5-7-12(11)15-13(16)8-9-14(17)18-3/h4-10H,1-3H3,(H,15,16)/b9-8+
InChIKeyWCMUUUVUFONBEZ-CMDGGOBGSA-N
MW247.29 g/mol
LogP2.48
Rot. Bonds4

About methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate

methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate (PubChem CID 851932) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate
PubChem CID851932
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C14H17NO3/c1-10(2)11-6-4-5-7-12(11)15-13(16)8-9-14(17)18-3/h4-10H,1-3H3,(H,15,16)/b9-8+
InChIKeyWCMUUUVUFONBEZ-CMDGGOBGSA-N
XLogP2.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.48
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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Related Compounds

(E)-3-(4-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 707164
N-(2-propan-2-ylphenyl)prop-2-enamide
CID 23202677
methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
CID 12621199
methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
CID 851837
2-methoxy-N-(2-propan-2-ylphenyl)propanamide
CID 86811936
(E)-N-(2-propan-2-ylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 874188
(E)-3-(furan-2-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 801873
3-(3-bromo-4-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 5099183
methoxyethane;N-(2-propan-2-ylphenyl)acetamide
CID 161222349
methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate
CID 134489407
(2S)-2-(2-methoxyanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 35922425
methyl 2-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 22301794

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate?
The IUPAC name of methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate (CID 851932) is methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate.
What is the SMILES notation for methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate?
The canonical SMILES for methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate is COC(=O)/C=C/C(=O)Nc1ccccc1C(C)C.
What is the InChIKey of methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate?
The InChIKey is WCMUUUVUFONBEZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(2)11-6-4-5-7-12(11)15-13(16)8-9-14(17)18-3/h4-10H,1-3H3,(H,15,16)/b9-8+.
What are the key properties of methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate?
methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate has a molecular weight of 247.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate is sourced from PubChem (CID 851932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).