3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide

C22H24F2N2O4 — CID 85461562

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)ccc1OC(F)F
InChIInChI=1S/C22H24F2N2O4/c1-13-9-14(2)21(15(3)10-13)26-20(28)12-25-19(27)8-6-16-5-7-17(30-22(23)24)18(11-16)29-4/h5-11,22H,12H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyBBSJPNPNTVVXGL-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.99
Rot. Bonds8

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide

3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide (PubChem CID 85461562) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
PubChem CID85461562
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)ccc1OC(F)F
InChIInChI=1S/C22H24F2N2O4/c1-13-9-14(2)21(15(3)10-13)26-20(28)12-25-19(27)8-6-16-5-7-17(30-22(23)24)18(11-16)29-4/h5-11,22H,12H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyBBSJPNPNTVVXGL-UHFFFAOYSA-N
XLogP3.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
CID 7961050
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 4157604
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 26713690
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 2677238
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide
CID 72687804
(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
CID 6308412
3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 85461530
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 7900240
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
CID 86820704
N-(2-chloro-4,6-dimethylphenyl)-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide
CID 24606445
methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate
CID 4811539
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 18226955

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide (CID 85461562) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide is COc1cc(C=CC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide?
The InChIKey is BBSJPNPNTVVXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O4/c1-13-9-14(2)21(15(3)10-13)26-20(28)12-25-19(27)8-6-16-5-7-17(30-22(23)24)18(11-16)29-4/h5-11,22H,12H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide has a molecular weight of 418.44 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide is sourced from PubChem (CID 85461562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).