ethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane

C27H37FN2 — CID 144776195

IUPACethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane
SMILESC=C.CC.CCC.CN/C(C#N)=C(\C)c1cc(C)cc(/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C20H19FN2.C3H8.C2H6.C2H4/c1-14-10-17(5-4-16-6-8-19(21)9-7-16)12-18(11-14)15(2)20(13-22)23-3;1-3-2;2*1-2/h4-12,23H,1-3H3;3H2,1-2H3;1-2H3;1-2H2/b5-4+,20-15+;;;
InChIKeyPGCNOTVRUXZUQW-ODLNVQPMSA-N
MW408.61 g/mol
LogP8.02
Rot. Bonds4

About ethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane

ethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane (PubChem CID 144776195) has the molecular formula C27H37FN2 and a molecular weight of 408.61 g/mol. Its IUPAC name is ethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane.

Molecular Properties

Compound Nameethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane
PubChem CID144776195
Molecular FormulaC27H37FN2
Molecular Weight408.61 g/mol
Exact Mass408.29
IUPAC Nameethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane
SMILESC=C.CC.CCC.CN/C(C#N)=C(\C)c1cc(C)cc(/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C20H19FN2.C3H8.C2H6.C2H4/c1-14-10-17(5-4-16-6-8-19(21)9-7-16)12-18(11-14)15(2)20(13-22)23-3;1-3-2;2*1-2/h4-12,23H,1-3H3;3H2,1-2H3;1-2H3;1-2H2/b5-4+,20-15+;;;
InChIKeyPGCNOTVRUXZUQW-ODLNVQPMSA-N
XLogP8.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile
CID 144776578
acetylene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2-(methylamino)pent-2-enenitrile
CID 144776492
acetylene;(E)-3-[3-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-2-(methylamino)but-2-enenitrile
CID 144776157
1-fluoro-4-[2-(3-methylphenyl)ethenyl]benzene
CID 91179639
(2E)-2-(methylamino)-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]penta-2,4-dienenitrile
CID 144776287
3-(4-fluorophenyl)-2-methylprop-2-enenitrile
CID 4610546
4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-N,N-diethylaniline
CID 122629396
3-[(E)-2-(4-fluorophenyl)ethenyl]phenol
CID 124660787
acetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane
CID 144777179
(E)-3-(4-fluorophenyl)-N,N-dipropylprop-2-en-1-amine
CID 164887975
1-[(E)-2-[4-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]phenyl]phenyl]ethenyl]-3,5-dimethylbenzene
CID 158075827
2-[2-(4-fluorophenyl)ethenyl]-6-[2-[6-[2-(4-fluorophenyl)ethenyl]naphthalen-2-yl]ethenyl]naphthalene
CID 72534274

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane?
The IUPAC name of ethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane (CID 144776195) is ethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane.
What is the SMILES notation for ethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane?
The canonical SMILES for ethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane is C=C.CC.CCC.CN/C(C#N)=C(\C)c1cc(C)cc(/C=C/c2ccc(F)cc2)c1.
What is the InChIKey of ethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane?
The InChIKey is PGCNOTVRUXZUQW-ODLNVQPMSA-N. The full InChI is InChI=1S/C20H19FN2.C3H8.C2H6.C2H4/c1-14-10-17(5-4-16-6-8-19(21)9-7-16)12-18(11-14)15(2)20(13-22)23-3;1-3-2;2*1-2/h4-12,23H,1-3H3;3H2,1-2H3;1-2H3;1-2H2/b5-4+,20-15+;;;.
What are the key properties of ethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane?
ethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane has a molecular weight of 408.61 g/mol, XLogP of 8.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(E)-3-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylphenyl]-2-(methylamino)but-2-enenitrile;propane is sourced from PubChem (CID 144776195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).