butyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate

C26H29FN4O3 — CID 132542031

IUPACbutyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cccc(F)c1CC(=O)NC(C)(C)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C26H29FN4O3/c1-4-5-16-34-25(33)15-14-19-10-9-13-22(27)21(19)17-24(32)28-26(2,3)23-18-31(30-29-23)20-11-7-6-8-12-20/h6-15,18H,4-5,16-17H2,1-3H3,(H,28,32)/b15-14+
InChIKeyWFHQQURUXCZMAA-CCEZHUSRSA-N
MW464.54 g/mol
LogP4.36
Rot. Bonds10

About butyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate

butyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate (PubChem CID 132542031) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is butyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate
PubChem CID132542031
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Namebutyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cccc(F)c1CC(=O)NC(C)(C)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C26H29FN4O3/c1-4-5-16-34-25(33)15-14-19-10-9-13-22(27)21(19)17-24(32)28-26(2,3)23-18-31(30-29-23)20-11-7-6-8-12-20/h6-15,18H,4-5,16-17H2,1-3H3,(H,28,32)/b15-14+
InChIKeyWFHQQURUXCZMAA-CCEZHUSRSA-N
XLogP4.36
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methyl-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate
CID 132542038
butyl (E)-3-[1-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]naphthalen-2-yl]prop-2-enoate
CID 132542036
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate
CID 135014575
butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate
CID 174613313
ethyl (E)-3-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate
CID 132604450
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
ethyl (E)-3-[3-fluoro-2-(2-methoxypropyl)phenyl]prop-2-enoate
CID 102199704
butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate
CID 57332316
tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate
CID 101399268
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970793
butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate
CID 66733998

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate (CID 132542031) is butyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1cccc(F)c1CC(=O)NC(C)(C)c1cn(-c2ccccc2)nn1.
What is the InChIKey of butyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate?
The InChIKey is WFHQQURUXCZMAA-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-4-5-16-34-25(33)15-14-19-10-9-13-22(27)21(19)17-24(32)28-26(2,3)23-18-31(30-29-23)20-11-7-6-8-12-20/h6-15,18H,4-5,16-17H2,1-3H3,(H,28,32)/b15-14+.
What are the key properties of butyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate?
butyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate has a molecular weight of 464.54 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[3-fluoro-2-[2-oxo-2-[2-(1-phenyltriazol-4-yl)propan-2-ylamino]ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 132542031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).