ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate

C21H26FNO4 — CID 123159789

IUPACethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=Cc1ccc(C(=O)C(C)(C)NC(=O)C(C)=C(C)F)cc1
InChIInChI=1S/C21H26FNO4/c1-7-27-20(26)13(2)12-16-8-10-17(11-9-16)18(24)21(5,6)23-19(25)14(3)15(4)22/h8-12H,7H2,1-6H3,(H,23,25)
InChIKeyNTIPRQBNYQGFNM-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.99
Rot. Bonds7

About ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate

ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate (PubChem CID 123159789) has the molecular formula C21H26FNO4 and a molecular weight of 375.44 g/mol. Its IUPAC name is ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate
PubChem CID123159789
Molecular FormulaC21H26FNO4
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Nameethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=Cc1ccc(C(=O)C(C)(C)NC(=O)C(C)=C(C)F)cc1
InChIInChI=1S/C21H26FNO4/c1-7-27-20(26)13(2)12-16-8-10-17(11-9-16)18(24)21(5,6)23-19(25)14(3)15(4)22/h8-12H,7H2,1-6H3,(H,23,25)
InChIKeyNTIPRQBNYQGFNM-UHFFFAOYSA-N
XLogP3.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate with MolForge

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Related Compounds

2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 162648738
ethyl 2-methyl-5-[(4-methylphenyl)methyl]-6-oxo-1H-pyridine-3-carboxylate
CID 70690900
Methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate
CID 71863504
Ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
CID 102251125
2-Benzoyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid methyl ester
CID 11687512
(E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid
CID 90374756
tert-Butyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methyl-propanoyl]phenyl]prop-2-enoate
CID 90385209
ethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
CID 90385214
Tert-butyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
CID 123468148
Ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate
CID 123665137
Tert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
CID 123796381
ethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate
CID 129080110

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate (CID 123159789) is ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate is CCOC(=O)C(C)=Cc1ccc(C(=O)C(C)(C)NC(=O)C(C)=C(C)F)cc1.
What is the InChIKey of ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate?
The InChIKey is NTIPRQBNYQGFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO4/c1-7-27-20(26)13(2)12-16-8-10-17(11-9-16)18(24)21(5,6)23-19(25)14(3)15(4)22/h8-12H,7H2,1-6H3,(H,23,25).
What are the key properties of ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate?
ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate has a molecular weight of 375.44 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 123159789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).