methyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate

C13H12ClNO5 — CID 3086658

IUPACmethyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)NC(=O)Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C13H12ClNO5/c1-20-13(19)5-4-11(17)15-12(18)7-8-2-3-10(16)9(14)6-8/h2-6,16H,7H2,1H3,(H,15,17,18)
InChIKeySTQJFTAVSIAHAT-UHFFFAOYSA-N
MW297.69 g/mol
LogP0.96
Rot. Bonds4

About methyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate

methyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate (PubChem CID 3086658) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is methyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate
PubChem CID3086658
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Namemethyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)NC(=O)Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C13H12ClNO5/c1-20-13(19)5-4-11(17)15-12(18)7-8-2-3-10(16)9(14)6-8/h2-6,16H,7H2,1H3,(H,15,17,18)
InChIKeySTQJFTAVSIAHAT-UHFFFAOYSA-N
XLogP0.96
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate (CID 3086658) is methyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate is COC(=O)C=CC(=O)NC(=O)Cc1ccc(O)c(Cl)c1.
What is the InChIKey of methyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate?
The InChIKey is STQJFTAVSIAHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5/c1-20-13(19)5-4-11(17)15-12(18)7-8-2-3-10(16)9(14)6-8/h2-6,16H,7H2,1H3,(H,15,17,18).
What are the key properties of methyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate?
methyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate has a molecular weight of 297.69 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 3086658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).