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

C13H17NO3 — CID 80546156

IUPACethyl (E)-4-(3-methoxyanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CNc1cccc(OC)c1
InChIInChI=1S/C13H17NO3/c1-3-17-13(15)8-5-9-14-11-6-4-7-12(10-11)16-2/h4-8,10,14H,3,9H2,1-2H3/b8-5+
InChIKeySJMSFLAUXDSLFM-VMPITWQZSA-N
MW235.28 g/mol
LogP2.23
Rot. Bonds6

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

ethyl (E)-4-(3-methoxyanilino)but-2-enoate (PubChem CID 80546156) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl (E)-4-(3-methoxyanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(3-methoxyanilino)but-2-enoate
PubChem CID80546156
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl (E)-4-(3-methoxyanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CNc1cccc(OC)c1
InChIInChI=1S/C13H17NO3/c1-3-17-13(15)8-5-9-14-11-6-4-7-12(10-11)16-2/h4-8,10,14H,3,9H2,1-2H3/b8-5+
InChIKeySJMSFLAUXDSLFM-VMPITWQZSA-N
XLogP2.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.23
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

methyl (E)-4-(3-methoxyanilino)but-2-enoate
CID 115032548
ethyl (E)-4-(4-fluoroanilino)but-2-enoate
CID 80546281
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458
ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate
CID 80547498
ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate
CID 107467558
ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate
CID 17098084
ethyl (2E,4E)-5-(3-methoxyphenyl)-5-phenylpenta-2,4-dienoate
CID 88605067
3-(3-methoxyanilino)propanamide
CID 43131962
ethyl N-[(3-methoxyphenyl)carbamoyl]carbamate
CID 13221153
ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
CID 2823947

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(3-methoxyanilino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(3-methoxyanilino)but-2-enoate (CID 80546156) is ethyl (E)-4-(3-methoxyanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(3-methoxyanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(3-methoxyanilino)but-2-enoate is CCOC(=O)/C=C/CNc1cccc(OC)c1.
What is the InChIKey of ethyl (E)-4-(3-methoxyanilino)but-2-enoate?
The InChIKey is SJMSFLAUXDSLFM-VMPITWQZSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-17-13(15)8-5-9-14-11-6-4-7-12(10-11)16-2/h4-8,10,14H,3,9H2,1-2H3/b8-5+.
What are the key properties of ethyl (E)-4-(3-methoxyanilino)but-2-enoate?
ethyl (E)-4-(3-methoxyanilino)but-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(3-methoxyanilino)but-2-enoate is sourced from PubChem (CID 80546156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).