N-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide

C22H22F2N2O4 — CID 55711543

IUPACN-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide
SMILESCOc1cc(C=CC(=O)Nc2cc(NC(=O)C3CC3)ccc2C)ccc1OC(F)F
InChIInChI=1S/C22H22F2N2O4/c1-13-3-8-16(25-21(28)15-6-7-15)12-17(13)26-20(27)10-5-14-4-9-18(30-22(23)24)19(11-14)29-2/h3-5,8-12,15,22H,6-7H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyWLGAMYIIWUEACT-UHFFFAOYSA-N
MW416.42 g/mol
LogP4.61
Rot. Bonds8

About N-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide

N-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide (PubChem CID 55711543) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is N-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide
PubChem CID55711543
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC NameN-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide
SMILESCOc1cc(C=CC(=O)Nc2cc(NC(=O)C3CC3)ccc2C)ccc1OC(F)F
InChIInChI=1S/C22H22F2N2O4/c1-13-3-8-16(25-21(28)15-6-7-15)12-17(13)26-20(27)10-5-14-4-9-18(30-22(23)24)19(11-14)29-2/h3-5,8-12,15,22H,6-7H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyWLGAMYIIWUEACT-UHFFFAOYSA-N
XLogP4.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.61
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-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 18226955
methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate
CID 4811539
(E)-N-(3-chloro-4-methylphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 2371149
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 2666277
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
CID 7961050
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 26665899
N-[3-(difluoromethoxy)-4-methylphenyl]cyclopropanecarboxamide
CID 56790840
N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
CID 55737442
N-[2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 51153100
N-[3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 55573525
(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16552810
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 26561960

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide (CID 55711543) is N-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide is COc1cc(C=CC(=O)Nc2cc(NC(=O)C3CC3)ccc2C)ccc1OC(F)F.
What is the InChIKey of N-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide?
The InChIKey is WLGAMYIIWUEACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c1-13-3-8-16(25-21(28)15-6-7-15)12-17(13)26-20(27)10-5-14-4-9-18(30-22(23)24)19(11-14)29-2/h3-5,8-12,15,22H,6-7H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of N-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide?
N-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide has a molecular weight of 416.42 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 55711543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).