(Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide

C20H18F2N2O5 — CID 2445116

IUPAC(Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(OC(F)F)c(OC)c2)cc1OC
InChIInChI=1S/C20H18F2N2O5/c1-26-15-7-5-14(10-18(15)28-3)24-19(25)13(11-23)8-12-4-6-16(29-20(21)22)17(9-12)27-2/h4-10,20H,1-3H3,(H,24,25)/b13-8-
InChIKeyVAKKTMAKDXDUEC-JYRVWZFOSA-N
MW404.37 g/mol
LogP3.86
Rot. Bonds8

About (Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 2445116) has the molecular formula C20H18F2N2O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID2445116
Molecular FormulaC20H18F2N2O5
Molecular Weight404.37 g/mol
Exact Mass404.12
IUPAC Name(Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(OC(F)F)c(OC)c2)cc1OC
InChIInChI=1S/C20H18F2N2O5/c1-26-15-7-5-14(10-18(15)28-3)24-19(25)13(11-23)8-12-4-6-16(29-20(21)22)17(9-12)27-2/h4-10,20H,1-3H3,(H,24,25)/b13-8-
InChIKeyVAKKTMAKDXDUEC-JYRVWZFOSA-N
XLogP3.86
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]-N-phenylprop-2-enamide
CID 43011974
2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78565472
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2405063
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623313
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 6214668
propan-2-yl (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6213682
(2S)-2-[4-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126026123
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 7912185
(E)-2-cyano-N-cyclohexyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7967070
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6214101

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide (CID 2445116) is (Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\c2ccc(OC(F)F)c(OC)c2)cc1OC.
What is the InChIKey of (Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is VAKKTMAKDXDUEC-JYRVWZFOSA-N. The full InChI is InChI=1S/C20H18F2N2O5/c1-26-15-7-5-14(10-18(15)28-3)24-19(25)13(11-23)8-12-4-6-16(29-20(21)22)17(9-12)27-2/h4-10,20H,1-3H3,(H,24,25)/b13-8-.
What are the key properties of (Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 404.37 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2445116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).