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

C24H25F2NO4 — CID 90385209

IUPACtert-butyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(C(=O)C(C)(C)NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C24H25F2NO4/c1-23(2,3)31-19(28)14-11-15-9-12-16(13-10-15)21(29)24(4,5)27-22(30)20-17(25)7-6-8-18(20)26/h6-14H,1-5H3,(H,27,30)/b14-11+
InChIKeyIPMYDPWPMCFEMD-SDNWHVSQSA-N
MW429.46 g/mol
LogP4.71
Rot. Bonds6

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

tert-butyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate (PubChem CID 90385209) has the molecular formula C24H25F2NO4 and a molecular weight of 429.46 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
PubChem CID90385209
Molecular FormulaC24H25F2NO4
Molecular Weight429.46 g/mol
Exact Mass429.18
IUPAC Nametert-butyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(C(=O)C(C)(C)NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C24H25F2NO4/c1-23(2,3)31-19(28)14-11-15-9-12-16(13-10-15)21(29)24(4,5)27-22(30)20-17(25)7-6-8-18(20)26/h6-14H,1-5H3,(H,27,30)/b14-11+
InChIKeyIPMYDPWPMCFEMD-SDNWHVSQSA-N
XLogP4.71
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.71
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 tert-butyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate (CID 90385209) is tert-butyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccc(C(=O)C(C)(C)NC(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of tert-butyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate?
The InChIKey is IPMYDPWPMCFEMD-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H25F2NO4/c1-23(2,3)31-19(28)14-11-15-9-12-16(13-10-15)21(29)24(4,5)27-22(30)20-17(25)7-6-8-18(20)26/h6-14H,1-5H3,(H,27,30)/b14-11+.
What are the key properties of tert-butyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate?
tert-butyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate has a molecular weight of 429.46 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 90385209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).