(Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide

C12H12F2N2O3 — CID 142968315

IUPAC(Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide
SMILES[H]/N=C(/C=C\C(N)=O)c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C12H12F2N2O3/c1-18-9-4-2-7(6-10(9)19-12(13)14)8(15)3-5-11(16)17/h2-6,12,15H,1H3,(H2,16,17)/b5-3-,15-8-
InChIKeyOEXFKBVYYZVQTO-ISJMXLCVSA-N
MW270.24 g/mol
LogP1.71
Rot. Bonds6

About (Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide

(Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide (PubChem CID 142968315) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.24 g/mol. Its IUPAC name is (Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide.

Molecular Properties

Compound Name(Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide
PubChem CID142968315
Molecular FormulaC12H12F2N2O3
Molecular Weight270.24 g/mol
Exact Mass270.08
IUPAC Name(Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide
SMILES[H]/N=C(/C=C\C(N)=O)c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C12H12F2N2O3/c1-18-9-4-2-7(6-10(9)19-12(13)14)8(15)3-5-11(16)17/h2-6,12,15H,1H3,(H2,16,17)/b5-3-,15-8-
InChIKeyOEXFKBVYYZVQTO-ISJMXLCVSA-N
XLogP1.71
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Zardaverine
CID 5723
Cinnamamide, 3,4-dimethoxy-
CID 923439
(E)-N-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide
CID 24974872
6-(3,4-Dimethoxyphenyl)pyridazin-3-ol
CID 13136110
6-(3-difluoromethoxy-4-methoxyphenyl)-3[2H]pyridazinone
CID 11414494
6-(4-Hydroxy-3-methoxyphenyl)-3(2H)-pyridazinone
CID 135658632
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methylbutan-2-yl)prop-2-enamide
CID 2120392
(E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135976611
3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]-1H-pyridazin-6-one
CID 169091017
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dihydropyridazin-3-one
CID 43583812
6-(Difluoromethoxy-3-methoxyphenyl)-3(2h)pyridazinone
CID 129718579
N-{1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylidene}hydroxylamine
CID 42912350

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide?
The IUPAC name of (Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide (CID 142968315) is (Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide.
What is the SMILES notation for (Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide?
The canonical SMILES for (Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide is [H]/N=C(/C=C\C(N)=O)c1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of (Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide?
The InChIKey is OEXFKBVYYZVQTO-ISJMXLCVSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-18-9-4-2-7(6-10(9)19-12(13)14)8(15)3-5-11(16)17/h2-6,12,15H,1H3,(H2,16,17)/b5-3-,15-8-.
What are the key properties of (Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide?
(Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide has a molecular weight of 270.24 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide is sourced from PubChem (CID 142968315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).