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

C23H23F2NO4 — CID 130347026

IUPACethyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(C(=O)C(C)(C)NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C23H23F2NO4/c1-5-30-22(29)14(2)13-15-9-11-16(12-10-15)20(27)23(3,4)26-21(28)19-17(24)7-6-8-18(19)25/h6-13H,5H2,1-4H3,(H,26,28)/b14-13+
InChIKeyWDEAVHNGCHSRSC-BUHFOSPRSA-N
MW415.44 g/mol
LogP4.32
Rot. Bonds7

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

ethyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate (PubChem CID 130347026) has the molecular formula C23H23F2NO4 and a molecular weight of 415.44 g/mol. Its IUPAC name is ethyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate
PubChem CID130347026
Molecular FormulaC23H23F2NO4
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Nameethyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(C(=O)C(C)(C)NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C23H23F2NO4/c1-5-30-22(29)14(2)13-15-9-11-16(12-10-15)20(27)23(3,4)26-21(28)19-17(24)7-6-8-18(19)25/h6-13H,5H2,1-4H3,(H,26,28)/b14-13+
InChIKeyWDEAVHNGCHSRSC-BUHFOSPRSA-N
XLogP4.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate (CID 130347026) is ethyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1ccc(C(=O)C(C)(C)NC(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of ethyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate?
The InChIKey is WDEAVHNGCHSRSC-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H23F2NO4/c1-5-30-22(29)14(2)13-15-9-11-16(12-10-15)20(27)23(3,4)26-21(28)19-17(24)7-6-8-18(19)25/h6-13H,5H2,1-4H3,(H,26,28)/b14-13+.
What are the key properties of ethyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate has a molecular weight of 415.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 130347026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).