(2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile

C18H21F2N3O3 — CID 142423688

IUPAC(2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile
SMILESC=C/C(=C(NC1CCOCC1(F)F)\C(=C\C(C#N)=C/C)C(=C)C)[N+](=O)[O-]
InChIInChI=1S/C18H21F2N3O3/c1-5-13(10-21)9-14(12(3)4)17(15(6-2)23(24)25)22-16-7-8-26-11-18(16,19)20/h5-6,9,16,22H,2-3,7-8,11H2,1,4H3/b13-5+,14-9+,17-15-
InChIKeyYJBDUOQEUCCDTH-KLWCJAJQSA-N
MW365.38 g/mol
LogP3.65
Rot. Bonds7

About (2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile

(2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile (PubChem CID 142423688) has the molecular formula C18H21F2N3O3 and a molecular weight of 365.38 g/mol. Its IUPAC name is (2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile.

Molecular Properties

Compound Name(2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile
PubChem CID142423688
Molecular FormulaC18H21F2N3O3
Molecular Weight365.38 g/mol
Exact Mass365.16
IUPAC Name(2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile
SMILESC=C/C(=C(NC1CCOCC1(F)F)\C(=C\C(C#N)=C/C)C(=C)C)[N+](=O)[O-]
InChIInChI=1S/C18H21F2N3O3/c1-5-13(10-21)9-14(12(3)4)17(15(6-2)23(24)25)22-16-7-8-26-11-18(16,19)20/h5-6,9,16,22H,2-3,7-8,11H2,1,4H3/b13-5+,14-9+,17-15-
InChIKeyYJBDUOQEUCCDTH-KLWCJAJQSA-N
XLogP3.65
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile?
The IUPAC name of (2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile (CID 142423688) is (2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile.
What is the SMILES notation for (2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile?
The canonical SMILES for (2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile is C=C/C(=C(NC1CCOCC1(F)F)\C(=C\C(C#N)=C/C)C(=C)C)[N+](=O)[O-].
What is the InChIKey of (2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile?
The InChIKey is YJBDUOQEUCCDTH-KLWCJAJQSA-N. The full InChI is InChI=1S/C18H21F2N3O3/c1-5-13(10-21)9-14(12(3)4)17(15(6-2)23(24)25)22-16-7-8-26-11-18(16,19)20/h5-6,9,16,22H,2-3,7-8,11H2,1,4H3/b13-5+,14-9+,17-15-.
What are the key properties of (2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile?
(2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile has a molecular weight of 365.38 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E,5Z)-5-[(3,3-difluorooxan-4-yl)amino]-2-ethylidene-6-nitro-4-prop-1-en-2-ylocta-3,5,7-trienenitrile is sourced from PubChem (CID 142423688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).