(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C22H20F2N2O4 — CID 99181591

IUPAC(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)N(Cc2cccnc2)Cc2ccco2)c1OC(F)F
InChIInChI=1S/C22H20F2N2O4/c1-28-19-8-2-6-17(21(19)30-22(23)24)9-10-20(27)26(15-18-7-4-12-29-18)14-16-5-3-11-25-13-16/h2-13,22H,14-15H2,1H3/b10-9+
InChIKeyISWPUBAQDPFNEA-MDZDMXLPSA-N
MW414.41 g/mol
LogP4.53
Rot. Bonds9

About (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 99181591) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID99181591
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)N(Cc2cccnc2)Cc2ccco2)c1OC(F)F
InChIInChI=1S/C22H20F2N2O4/c1-28-19-8-2-6-17(21(19)30-22(23)24)9-10-20(27)26(15-18-7-4-12-29-18)14-16-5-3-11-25-13-16/h2-13,22H,14-15H2,1H3/b10-9+
InChIKeyISWPUBAQDPFNEA-MDZDMXLPSA-N
XLogP4.53
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 76857234
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N,N-bis(furan-2-ylmethyl)prop-2-enamide
CID 55360216
N-(furan-2-ylmethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 76857227
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75868911
(E)-N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 46638145
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 42432873
N-benzyl-3-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 85492334
(E)-N-cyclopropyl-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 55572025
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 34907243
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770908
(Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 97378359
(E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide
CID 60597595

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 99181591) is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is COc1cccc(/C=C/C(=O)N(Cc2cccnc2)Cc2ccco2)c1OC(F)F.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is ISWPUBAQDPFNEA-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-28-19-8-2-6-17(21(19)30-22(23)24)9-10-20(27)26(15-18-7-4-12-29-18)14-16-5-3-11-25-13-16/h2-13,22H,14-15H2,1H3/b10-9+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 414.41 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 99181591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).