ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate

C15H17FN2O3 — CID 177021284

IUPACethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(F)c(OC(C)C)c1
InChIInChI=1S/C15H17FN2O3/c1-4-20-15(19)11(8-17)9-18-12-5-6-13(16)14(7-12)21-10(2)3/h5-7,9-10,18H,4H2,1-3H3/b11-9+
InChIKeyCGKYZCDEHZQYKP-PKNBQFBNSA-N
MW292.31 g/mol
LogP3.00
Rot. Bonds6

About ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate

ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate (PubChem CID 177021284) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate
PubChem CID177021284
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Nameethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(F)c(OC(C)C)c1
InChIInChI=1S/C15H17FN2O3/c1-4-20-15(19)11(8-17)9-18-12-5-6-13(16)14(7-12)21-10(2)3/h5-7,9-10,18H,4H2,1-3H3/b11-9+
InChIKeyCGKYZCDEHZQYKP-PKNBQFBNSA-N
XLogP3.00
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.00
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 (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
CID 41386494
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 26157739
ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 17197549
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
CID 46231354
ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate
CID 67474100
ethyl (E)-2-cyano-3-[2-[(2R)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate
CID 8811910

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate (CID 177021284) is ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc(F)c(OC(C)C)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate?
The InChIKey is CGKYZCDEHZQYKP-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-4-20-15(19)11(8-17)9-18-12-5-6-13(16)14(7-12)21-10(2)3/h5-7,9-10,18H,4H2,1-3H3/b11-9+.
What are the key properties of ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate?
ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate has a molecular weight of 292.31 g/mol, XLogP of 3.00, 6 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-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate is sourced from PubChem (CID 177021284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).