(E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole

C28H33F2N3O2 — CID 144813172

IUPAC(E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole
SMILESC/C=C(/C(=O)NC1CCOCC1)c1c(F)ccc(F)c1C.CCc1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C16H19F2NO2.C12H14N2/c1-3-12(15-10(2)13(17)4-5-14(15)18)16(20)19-11-6-8-21-9-7-11;1-3-10-4-6-11(7-5-10)12-8-13-14(2)9-12/h3-5,11H,6-9H2,1-2H3,(H,19,20);4-9H,3H2,1-2H3/b12-3+;
InChIKeyVMSDLAJLNSDMQQ-QXKVDVGOSA-N
MW481.59 g/mol
LogP5.62
Rot. Bonds5

About (E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole

(E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole (PubChem CID 144813172) has the molecular formula C28H33F2N3O2 and a molecular weight of 481.59 g/mol. Its IUPAC name is (E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole.

Molecular Properties

Compound Name(E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole
PubChem CID144813172
Molecular FormulaC28H33F2N3O2
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name(E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole
SMILESC/C=C(/C(=O)NC1CCOCC1)c1c(F)ccc(F)c1C.CCc1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C16H19F2NO2.C12H14N2/c1-3-12(15-10(2)13(17)4-5-14(15)18)16(20)19-11-6-8-21-9-7-11;1-3-10-4-6-11(7-5-10)12-8-13-14(2)9-12/h3-5,11H,6-9H2,1-2H3,(H,19,20);4-9H,3H2,1-2H3/b12-3+;
InChIKeyVMSDLAJLNSDMQQ-QXKVDVGOSA-N
XLogP5.62
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole?
The IUPAC name of (E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole (CID 144813172) is (E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole.
What is the SMILES notation for (E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole?
The canonical SMILES for (E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole is C/C=C(/C(=O)NC1CCOCC1)c1c(F)ccc(F)c1C.CCc1ccc(-c2cnn(C)c2)cc1.
What is the InChIKey of (E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole?
The InChIKey is VMSDLAJLNSDMQQ-QXKVDVGOSA-N. The full InChI is InChI=1S/C16H19F2NO2.C12H14N2/c1-3-12(15-10(2)13(17)4-5-14(15)18)16(20)19-11-6-8-21-9-7-11;1-3-10-4-6-11(7-5-10)12-8-13-14(2)9-12/h3-5,11H,6-9H2,1-2H3,(H,19,20);4-9H,3H2,1-2H3/b12-3+;.
What are the key properties of (E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole?
(E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole has a molecular weight of 481.59 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole is sourced from PubChem (CID 144813172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).