ethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate

C23H20F2N2O4 — CID 90385214

IUPACethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(C(=O)C(C)(C)NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C23H20F2N2O4/c1-4-31-22(30)16(13-26)12-14-8-10-15(11-9-14)20(28)23(2,3)27-21(29)19-17(24)6-5-7-18(19)25/h5-12H,4H2,1-3H3,(H,27,29)/b16-12+
InChIKeyFZHFKBIGTVQJNC-FOWTUZBSSA-N
MW426.42 g/mol
LogP3.83
Rot. Bonds7

About ethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate (PubChem CID 90385214) has the molecular formula C23H20F2N2O4 and a molecular weight of 426.42 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
PubChem CID90385214
Molecular FormulaC23H20F2N2O4
Molecular Weight426.42 g/mol
Exact Mass426.14
IUPAC Nameethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(C(=O)C(C)(C)NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C23H20F2N2O4/c1-4-31-22(30)16(13-26)12-14-8-10-15(11-9-14)20(28)23(2,3)27-21(29)19-17(24)6-5-7-18(19)25/h5-12H,4H2,1-3H3,(H,27,29)/b16-12+
InChIKeyFZHFKBIGTVQJNC-FOWTUZBSSA-N
XLogP3.83
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.83
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'}

Analyze ethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate with MolForge

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Related Compounds

CID 139035059
CID 139035059
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CID 162648738
2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 162671233
2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 162644830
2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 162654418
2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate
CID 162667431
2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 162672346
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ethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate
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Ethyl 3,3-bis(4-fluorophenyl)-2-(benzoylamino)-2-propenoate
CID 14877937
N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide
CID 58897964
[(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate
CID 58898009

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate (CID 90385214) is ethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(C(=O)C(C)(C)NC(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate?
The InChIKey is FZHFKBIGTVQJNC-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H20F2N2O4/c1-4-31-22(30)16(13-26)12-14-8-10-15(11-9-14)20(28)23(2,3)27-21(29)19-17(24)6-5-7-18(19)25/h5-12H,4H2,1-3H3,(H,27,29)/b16-12+.
What are the key properties of ethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate has a molecular weight of 426.42 g/mol, XLogP of 3.83, 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-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 90385214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).