[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C22H23F2NO4 — CID 7996930

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H23F2NO4/c1-14(2)18-6-4-5-15(3)21(18)25-19(26)13-28-20(27)12-9-16-7-10-17(11-8-16)29-22(23)24/h4-12,14,22H,13H2,1-3H3,(H,25,26)/b12-9+
InChIKeyHWFXNURNWZQUGG-FMIVXFBMSA-N
MW403.43 g/mol
LogP4.91
Rot. Bonds8

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 7996930) has the molecular formula C22H23F2NO4 and a molecular weight of 403.43 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID7996930
Molecular FormulaC22H23F2NO4
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H23F2NO4/c1-14(2)18-6-4-5-15(3)21(18)25-19(26)13-28-20(27)12-9-16-7-10-17(11-8-16)29-22(23)24/h4-12,14,22H,13H2,1-3H3,(H,25,26)/b12-9+
InChIKeyHWFXNURNWZQUGG-FMIVXFBMSA-N
XLogP4.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.91
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

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971932
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664886
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953247
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187349
[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 6212532
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852552
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996427
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486250
(E)-3-[4-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
CID 8502468
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967635
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967640
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2414185

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 7996930) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is HWFXNURNWZQUGG-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H23F2NO4/c1-14(2)18-6-4-5-15(3)21(18)25-19(26)13-28-20(27)12-9-16-7-10-17(11-8-16)29-22(23)24/h4-12,14,22H,13H2,1-3H3,(H,25,26)/b12-9+.
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 403.43 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 7996930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).