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

C24H25F2NO4 — CID 123468148

IUPACtert-butyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(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)
InChIKeyIPMYDPWPMCFEMD-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.71
Rot. Bonds6

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

tert-butyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate (PubChem CID 123468148) has the molecular formula C24H25F2NO4 and a molecular weight of 429.46 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
PubChem CID123468148
Molecular FormulaC24H25F2NO4
Molecular Weight429.46 g/mol
Exact Mass429.18
IUPAC Nametert-butyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(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)
InChIKeyIPMYDPWPMCFEMD-UHFFFAOYSA-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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Related Compounds

CID 139035059
CID 139035059
2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 162648738
2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 162671233
N-[3-(3,5-dimethylbenzoyl)pentan-3-yl]-4-ethylbenzamide
CID 76334558
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-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 162672346
N-(2-Methyl-1-oxo-1-phenylpropan-2-YL)benzamide
CID 9965207
N-(1-benzoylcyclopentyl)-4-ethylbenzamide
CID 10925289
4-ethyl-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)benzamide
CID 44362595
N-(2-(4-cyclopropylphenyl)-1,1-dimethyl-2-oxo-ethyl)-2,6-difluoro-benzamide
CID 78321815
tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate
CID 134947200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate (CID 123468148) is tert-butyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccc(C(=O)C(C)(C)NC(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of tert-butyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate?
The InChIKey is IPMYDPWPMCFEMD-UHFFFAOYSA-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).
What are the key properties of tert-butyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate?
tert-butyl 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 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 123468148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).