ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate

C14H16ClNO4 — CID 140584047

IUPACethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate
SMILESCCOC(=O)C(=CC(=O)c1cccc(Cl)c1)N(C)OC
InChIInChI=1S/C14H16ClNO4/c1-4-20-14(18)12(16(2)19-3)9-13(17)10-6-5-7-11(15)8-10/h5-9H,4H2,1-3H3
InChIKeyZVCNTQSRONXGIZ-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.46
Rot. Bonds6

About ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate

ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate (PubChem CID 140584047) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate
PubChem CID140584047
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Nameethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate
SMILESCCOC(=O)C(=CC(=O)c1cccc(Cl)c1)N(C)OC
InChIInChI=1S/C14H16ClNO4/c1-4-20-14(18)12(16(2)19-3)9-13(17)10-6-5-7-11(15)8-10/h5-9H,4H2,1-3H3
InChIKeyZVCNTQSRONXGIZ-UHFFFAOYSA-N
XLogP2.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 102256861
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate
CID 62979257
diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate
CID 11462500
ethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate
CID 118971337
ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate
CID 89149958
ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate
CID 102049965
ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate
CID 54749765
(2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 8858106
ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate
CID 178059044
ethyl N-[(3-chlorobenzoyl)amino]carbamate
CID 7979102
ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate
CID 14812496
diethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate
CID 46918444

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate (CID 140584047) is ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate is CCOC(=O)C(=CC(=O)c1cccc(Cl)c1)N(C)OC.
What is the InChIKey of ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate?
The InChIKey is ZVCNTQSRONXGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-4-20-14(18)12(16(2)19-3)9-13(17)10-6-5-7-11(15)8-10/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate?
ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate has a molecular weight of 297.74 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 140584047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).