ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide

C30H34FN3O2 — CID 171635508

IUPACethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide
SMILESC=C/C(=C\CC)C(=O)Nc1cc(Oc2cccc(C(=C)NCc3cccc(F)c3)c2C)ccn1.CC
InChIInChI=1S/C28H28FN3O2.C2H6/c1-5-9-22(6-2)28(33)32-27-17-24(14-15-30-27)34-26-13-8-12-25(19(26)3)20(4)31-18-21-10-7-11-23(29)16-21;1-2/h6-17,31H,2,4-5,18H2,1,3H3,(H,30,32,33);1-2H3/b22-9+;
InChIKeyKTIOXGSJUOBXAJ-PXSFLOMMSA-N
MW487.62 g/mol
LogP7.57
Rot. Bonds10

About ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide

ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide (PubChem CID 171635508) has the molecular formula C30H34FN3O2 and a molecular weight of 487.62 g/mol. Its IUPAC name is ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide.

Molecular Properties

Compound Nameethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide
PubChem CID171635508
Molecular FormulaC30H34FN3O2
Molecular Weight487.62 g/mol
Exact Mass487.26
IUPAC Nameethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide
SMILESC=C/C(=C\CC)C(=O)Nc1cc(Oc2cccc(C(=C)NCc3cccc(F)c3)c2C)ccn1.CC
InChIInChI=1S/C28H28FN3O2.C2H6/c1-5-9-22(6-2)28(33)32-27-17-24(14-15-30-27)34-26-13-8-12-25(19(26)3)20(4)31-18-21-10-7-11-23(29)16-21;1-2/h6-17,31H,2,4-5,18H2,1,3H3,(H,30,32,33);1-2H3/b22-9+;
InChIKeyKTIOXGSJUOBXAJ-PXSFLOMMSA-N
XLogP7.57
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide
CID 171635539
N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171635153
ethane;N-[4-[3-[1-[(4-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2H-pyrrole-4-carboxamide;molecular hydrogen
CID 171635959
1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one
CID 171635899
ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide
CID 171635221
ethane;2-methyl-N-[4-[2-methyl-3-[1-[(6-methyl-3-pyridinyl)methylamino]ethenyl]phenoxy]-2-pyridinyl]pyrazole-3-carboxamide
CID 171635503
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(3-methylanilino)-4-pyridinyl]oxy]benzamide
CID 171635380
N-[4-[3-[(3,5-difluorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxamide
CID 171635206
N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane
CID 171635439
N-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine
CID 171635118
N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide
CID 171634935
N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171635273

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide?
The IUPAC name of ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide (CID 171635508) is ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide.
What is the SMILES notation for ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide?
The canonical SMILES for ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide is C=C/C(=C\CC)C(=O)Nc1cc(Oc2cccc(C(=C)NCc3cccc(F)c3)c2C)ccn1.CC.
What is the InChIKey of ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide?
The InChIKey is KTIOXGSJUOBXAJ-PXSFLOMMSA-N. The full InChI is InChI=1S/C28H28FN3O2.C2H6/c1-5-9-22(6-2)28(33)32-27-17-24(14-15-30-27)34-26-13-8-12-25(19(26)3)20(4)31-18-21-10-7-11-23(29)16-21;1-2/h6-17,31H,2,4-5,18H2,1,3H3,(H,30,32,33);1-2H3/b22-9+;.
What are the key properties of ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide?
ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide has a molecular weight of 487.62 g/mol, XLogP of 7.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide is sourced from PubChem (CID 171635508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).