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

C12H15NO3 — CID 115032548

IUPACmethyl (E)-4-(3-methoxyanilino)but-2-enoate
SMILESCOC(=O)/C=C/CNc1cccc(OC)c1
InChIInChI=1S/C12H15NO3/c1-15-11-6-3-5-10(9-11)13-8-4-7-12(14)16-2/h3-7,9,13H,8H2,1-2H3/b7-4+
InChIKeyCFNIIFRTNISEFV-QPJJXVBHSA-N
MW221.26 g/mol
LogP1.84
Rot. Bonds5

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

methyl (E)-4-(3-methoxyanilino)but-2-enoate (PubChem CID 115032548) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl (E)-4-(3-methoxyanilino)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(3-methoxyanilino)but-2-enoate
PubChem CID115032548
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl (E)-4-(3-methoxyanilino)but-2-enoate
SMILESCOC(=O)/C=C/CNc1cccc(OC)c1
InChIInChI=1S/C12H15NO3/c1-15-11-6-3-5-10(9-11)13-8-4-7-12(14)16-2/h3-7,9,13H,8H2,1-2H3/b7-4+
InChIKeyCFNIIFRTNISEFV-QPJJXVBHSA-N
XLogP1.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(3-methoxyanilino)but-2-enoate
CID 80546156
4-(3-methoxyanilino)but-2-ynoic acid
CID 115023873
3-(3-methoxyanilino)propanamide
CID 43131962
ethane;N-ethyl-3-methoxyaniline
CID 142222302
3-[(E)-3-(3-methoxyanilino)prop-1-enyl]-1,3-oxazolidin-2-one
CID 46894957
2-(3-methoxyanilino)-1-(4-methoxyphenyl)ethanone
CID 1133350
ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate
CID 115377623
2-amino-3-(3-methoxyanilino)propanoic acid
CID 103234775
2-(3-methoxyanilino)-N,N-bis(prop-2-enyl)acetamide
CID 54814741
methane;N-(3-methoxyphenyl)acetamide
CID 161026095
N'-(3-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806261
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(3-methoxyanilino)but-2-enoate?
The IUPAC name of methyl (E)-4-(3-methoxyanilino)but-2-enoate (CID 115032548) is methyl (E)-4-(3-methoxyanilino)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(3-methoxyanilino)but-2-enoate?
The canonical SMILES for methyl (E)-4-(3-methoxyanilino)but-2-enoate is COC(=O)/C=C/CNc1cccc(OC)c1.
What is the InChIKey of methyl (E)-4-(3-methoxyanilino)but-2-enoate?
The InChIKey is CFNIIFRTNISEFV-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-11-6-3-5-10(9-11)13-8-4-7-12(14)16-2/h3-7,9,13H,8H2,1-2H3/b7-4+.
What are the key properties of methyl (E)-4-(3-methoxyanilino)but-2-enoate?
methyl (E)-4-(3-methoxyanilino)but-2-enoate has a molecular weight of 221.26 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(3-methoxyanilino)but-2-enoate is sourced from PubChem (CID 115032548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).