2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C12H10F2N2O3 — CID 78565472

IUPAC2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(N)=O)ccc1OC(F)F
InChIInChI=1S/C12H10F2N2O3/c1-18-10-5-7(4-8(6-15)11(16)17)2-3-9(10)19-12(13)14/h2-5,12H,1H3,(H2,16,17)
InChIKeyQHOVKWPRVBGSKS-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.69
Rot. Bonds5

About 2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 78565472) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is 2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID78565472
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(N)=O)ccc1OC(F)F
InChIInChI=1S/C12H10F2N2O3/c1-18-10-5-7(4-8(6-15)11(16)17)2-3-9(10)19-12(13)14/h2-5,12H,1H3,(H2,16,17)
InChIKeyQHOVKWPRVBGSKS-UHFFFAOYSA-N
XLogP1.69
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 78289437
propan-2-yl (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6213682
(Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2445116
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337141
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338156
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-methoxyacetate
CID 19184446
(E)-2-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]-N-phenylprop-2-enamide
CID 43011974
(E)-2-cyano-N-cyclohexyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7967070
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 6211720
(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623313
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 78565472) is 2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(C=C(C#N)C(N)=O)ccc1OC(F)F.
What is the InChIKey of 2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is QHOVKWPRVBGSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c1-18-10-5-7(4-8(6-15)11(16)17)2-3-9(10)19-12(13)14/h2-5,12H,1H3,(H2,16,17).
What are the key properties of 2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 268.22 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 78565472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).