[2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone

C25H27FN2O2 — CID 122552374

IUPAC[2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone
SMILESC=C(C)/N=C/C(=C\C)c1ccc(-c2ccccc2C(=O)N2CCO[C@@H](C)C2)cc1F
InChIInChI=1S/C25H27FN2O2/c1-5-19(15-27-17(2)3)22-11-10-20(14-24(22)26)21-8-6-7-9-23(21)25(29)28-12-13-30-18(4)16-28/h5-11,14-15,18H,2,12-13,16H2,1,3-4H3/b19-5+,27-15+/t18-/m0/s1
InChIKeyCJDFQHAWDNLTPB-JFXYAEEISA-N
MW406.50 g/mol
LogP5.36
Rot. Bonds5

About [2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone

[2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone (PubChem CID 122552374) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is [2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone
PubChem CID122552374
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Name[2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone
SMILESC=C(C)/N=C/C(=C\C)c1ccc(-c2ccccc2C(=O)N2CCO[C@@H](C)C2)cc1F
InChIInChI=1S/C25H27FN2O2/c1-5-19(15-27-17(2)3)22-11-10-20(14-24(22)26)21-8-6-7-9-23(21)25(29)28-12-13-30-18(4)16-28/h5-11,14-15,18H,2,12-13,16H2,1,3-4H3/b19-5+,27-15+/t18-/m0/s1
InChIKeyCJDFQHAWDNLTPB-JFXYAEEISA-N
XLogP5.36
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone?
The IUPAC name of [2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone (CID 122552374) is [2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone?
The canonical SMILES for [2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone is C=C(C)/N=C/C(=C\C)c1ccc(-c2ccccc2C(=O)N2CCO[C@@H](C)C2)cc1F.
What is the InChIKey of [2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone?
The InChIKey is CJDFQHAWDNLTPB-JFXYAEEISA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-5-19(15-27-17(2)3)22-11-10-20(14-24(22)26)21-8-6-7-9-23(21)25(29)28-12-13-30-18(4)16-28/h5-11,14-15,18H,2,12-13,16H2,1,3-4H3/b19-5+,27-15+/t18-/m0/s1.
What are the key properties of [2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone?
[2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone has a molecular weight of 406.50 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 122552374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).