4-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidin-3-yl]oxy-2-methoxypyridine

C27H35F3N2O2 — CID 178040619

IUPAC4-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidin-3-yl]oxy-2-methoxypyridine
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/C=C1/C(Oc2ccnc(OC)c2)CCN1C)=C(C)CC
InChIInChI=1S/C27H35F3N2O2/c1-7-10-20(16-21(11-8-2)27(28,29)30)23(19(4)9-3)18-24-25(13-15-32(24)5)34-22-12-14-31-26(17-22)33-6/h7,10-12,14,16-18,25H,8-9,13,15H2,1-6H3/b10-7-,20-16+,21-11-,23-19?,24-18-
InChIKeyUIMSMKFOSAYGOG-XMOCJAMMSA-N
MW476.58 g/mol
LogP7.18
Rot. Bonds9

About 4-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidin-3-yl]oxy-2-methoxypyridine

4-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidin-3-yl]oxy-2-methoxypyridine (PubChem CID 178040619) has the molecular formula C27H35F3N2O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidin-3-yl]oxy-2-methoxypyridine.

Molecular Properties

Compound Name4-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidin-3-yl]oxy-2-methoxypyridine
PubChem CID178040619
Molecular FormulaC27H35F3N2O2
Molecular Weight476.58 g/mol
Exact Mass476.27
IUPAC Name4-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidin-3-yl]oxy-2-methoxypyridine
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/C=C1/C(Oc2ccnc(OC)c2)CCN1C)=C(C)CC
InChIInChI=1S/C27H35F3N2O2/c1-7-10-20(16-21(11-8-2)27(28,29)30)23(19(4)9-3)18-24-25(13-15-32(24)5)34-22-12-14-31-26(17-22)33-6/h7,10-12,14,16-18,25H,8-9,13,15H2,1-6H3/b10-7-,20-16+,21-11-,23-19?,24-18-
InChIKeyUIMSMKFOSAYGOG-XMOCJAMMSA-N
XLogP7.18
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidin-3-yl]oxy-2-methoxypyridine?
The IUPAC name of 4-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidin-3-yl]oxy-2-methoxypyridine (CID 178040619) is 4-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidin-3-yl]oxy-2-methoxypyridine.
What is the SMILES notation for 4-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidin-3-yl]oxy-2-methoxypyridine?
The canonical SMILES for 4-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidin-3-yl]oxy-2-methoxypyridine is C/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/C=C1/C(Oc2ccnc(OC)c2)CCN1C)=C(C)CC.
What is the InChIKey of 4-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidin-3-yl]oxy-2-methoxypyridine?
The InChIKey is UIMSMKFOSAYGOG-XMOCJAMMSA-N. The full InChI is InChI=1S/C27H35F3N2O2/c1-7-10-20(16-21(11-8-2)27(28,29)30)23(19(4)9-3)18-24-25(13-15-32(24)5)34-22-12-14-31-26(17-22)33-6/h7,10-12,14,16-18,25H,8-9,13,15H2,1-6H3/b10-7-,20-16+,21-11-,23-19?,24-18-.
What are the key properties of 4-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidin-3-yl]oxy-2-methoxypyridine?
4-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidin-3-yl]oxy-2-methoxypyridine has a molecular weight of 476.58 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidin-3-yl]oxy-2-methoxypyridine is sourced from PubChem (CID 178040619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).