(2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile

C23H23FN2 — CID 144775912

IUPAC(2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile
SMILESC=C/C(=C(/C#N)NC)c1ccc(/C=C/c2cccc(C(C)(C)F)c2)cc1
InChIInChI=1S/C23H23FN2/c1-5-21(22(16-25)26-4)19-13-11-17(12-14-19)9-10-18-7-6-8-20(15-18)23(2,3)24/h5-15,26H,1H2,2-4H3/b10-9+,22-21+
InChIKeyHGBZSMLNBSQFKS-RHCBPBRXSA-N
MW346.45 g/mol
LogP5.70
Rot. Bonds6

About (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile

(2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile (PubChem CID 144775912) has the molecular formula C23H23FN2 and a molecular weight of 346.45 g/mol. Its IUPAC name is (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile
PubChem CID144775912
Molecular FormulaC23H23FN2
Molecular Weight346.45 g/mol
Exact Mass346.18
IUPAC Name(2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile
SMILESC=C/C(=C(/C#N)NC)c1ccc(/C=C/c2cccc(C(C)(C)F)c2)cc1
InChIInChI=1S/C23H23FN2/c1-5-21(22(16-25)26-4)19-13-11-17(12-14-19)9-10-18-7-6-8-20(15-18)23(2,3)24/h5-15,26H,1H2,2-4H3/b10-9+,22-21+
InChIKeyHGBZSMLNBSQFKS-RHCBPBRXSA-N
XLogP5.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile?
The IUPAC name of (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile (CID 144775912) is (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile.
What is the SMILES notation for (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile?
The canonical SMILES for (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile is C=C/C(=C(/C#N)NC)c1ccc(/C=C/c2cccc(C(C)(C)F)c2)cc1.
What is the InChIKey of (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile?
The InChIKey is HGBZSMLNBSQFKS-RHCBPBRXSA-N. The full InChI is InChI=1S/C23H23FN2/c1-5-21(22(16-25)26-4)19-13-11-17(12-14-19)9-10-18-7-6-8-20(15-18)23(2,3)24/h5-15,26H,1H2,2-4H3/b10-9+,22-21+.
What are the key properties of (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile?
(2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile has a molecular weight of 346.45 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile is sourced from PubChem (CID 144775912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).