ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate

C15H18N2O3 — CID 8812471

IUPACethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
SMILESCCCOc1ccccc1N/C=C(\C#N)C(=O)OCC
InChIInChI=1S/C15H18N2O3/c1-3-9-20-14-8-6-5-7-13(14)17-11-12(10-16)15(18)19-4-2/h5-8,11,17H,3-4,9H2,1-2H3/b12-11+
InChIKeyQPXZUYQVMQSCHY-VAWYXSNFSA-N
MW274.32 g/mol
LogP2.86
Rot. Bonds7

About ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate

ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate (PubChem CID 8812471) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
PubChem CID8812471
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nameethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
SMILESCCCOc1ccccc1N/C=C(\C#N)C(=O)OCC
InChIInChI=1S/C15H18N2O3/c1-3-9-20-14-8-6-5-7-13(14)17-11-12(10-16)15(18)19-4-2/h5-8,11,17H,3-4,9H2,1-2H3/b12-11+
InChIKeyQPXZUYQVMQSCHY-VAWYXSNFSA-N
XLogP2.86
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]prop-2-enoate
CID 2798697
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
2-[(2-butoxyanilino)methylidene]propanedinitrile
CID 17134986
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-3-[2-(2-chlorophenyl)hydrazinyl]-2-cyanoprop-2-enoate
CID 8811329
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate
CID 75363765

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate (CID 8812471) is ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate is CCCOc1ccccc1N/C=C(\C#N)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate?
The InChIKey is QPXZUYQVMQSCHY-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-9-20-14-8-6-5-7-13(14)17-11-12(10-16)15(18)19-4-2/h5-8,11,17H,3-4,9H2,1-2H3/b12-11+.
What are the key properties of ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate?
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate has a molecular weight of 274.32 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate is sourced from PubChem (CID 8812471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).