methyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate

C13H17NO4 — CID 67832148

IUPACmethyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate
SMILESCOCC(=CC(=O)OC)Nc1ccccc1OC
InChIInChI=1S/C13H17NO4/c1-16-9-10(8-13(15)18-3)14-11-6-4-5-7-12(11)17-2/h4-8,14H,9H2,1-3H3
InChIKeyHHLHTWUUWXLUIE-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.81
Rot. Bonds6

About methyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate

methyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate (PubChem CID 67832148) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate
PubChem CID67832148
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate
SMILESCOCC(=CC(=O)OC)Nc1ccccc1OC
InChIInChI=1S/C13H17NO4/c1-16-9-10(8-13(15)18-3)14-11-6-4-5-7-12(11)17-2/h4-8,14H,9H2,1-3H3
InChIKeyHHLHTWUUWXLUIE-UHFFFAOYSA-N
XLogP1.81
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.81
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

methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
CID 851837
(Z)-4-(2-methoxyanilino)pent-3-en-2-one
CID 102222000
N-(2-methoxyphenyl)-3-methylbut-2-enamide
CID 19177446
ethane;(2-methoxyphenyl)urea
CID 143063924
dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
CID 168570158
dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585
propan-2-yl N-(2-methoxyphenyl)carbamate
CID 5047637
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844
N-(2-methoxyphenyl)-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108955532
3-(2-methoxyphenyl)-1,1-dimethylurea
CID 4216204
2-imino-N-(2-methoxyphenyl)acetamide
CID 145295181
N-(2-methoxyethyl)-N'-(2-methoxyphenyl)oxamide
CID 2250932

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate?
The IUPAC name of methyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate (CID 67832148) is methyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate.
What is the SMILES notation for methyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate?
The canonical SMILES for methyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate is COCC(=CC(=O)OC)Nc1ccccc1OC.
What is the InChIKey of methyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate?
The InChIKey is HHLHTWUUWXLUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-16-9-10(8-13(15)18-3)14-11-6-4-5-7-12(11)17-2/h4-8,14H,9H2,1-3H3.
What are the key properties of methyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate?
methyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate has a molecular weight of 251.28 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate is sourced from PubChem (CID 67832148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).