(6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine

C21H26FN — CID 146385505

IUPAC(6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine
SMILESC=C/C=C(\C=C/C)C1=C(C(=C)/C(F)=C\C)N(CC)/C(=C/C)C=C1
InChIInChI=1S/C21H26FN/c1-7-12-17(13-8-2)19-15-14-18(9-3)23(11-5)21(19)16(6)20(22)10-4/h7-10,12-15H,1,6,11H2,2-5H3/b13-8-,17-12+,18-9+,20-10+
InChIKeyJYBKAQLNWWLRDO-NDWDBSDFSA-N
MW311.44 g/mol
LogP6.15
Rot. Bonds6

About (6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine

(6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine (PubChem CID 146385505) has the molecular formula C21H26FN and a molecular weight of 311.44 g/mol. Its IUPAC name is (6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine.

Molecular Properties

Compound Name(6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine
PubChem CID146385505
Molecular FormulaC21H26FN
Molecular Weight311.44 g/mol
Exact Mass311.20
IUPAC Name(6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine
SMILESC=C/C=C(\C=C/C)C1=C(C(=C)/C(F)=C\C)N(CC)/C(=C/C)C=C1
InChIInChI=1S/C21H26FN/c1-7-12-17(13-8-2)19-15-14-18(9-3)23(11-5)21(19)16(6)20(22)10-4/h7-10,12-15H,1,6,11H2,2-5H3/b13-8-,17-12+,18-9+,20-10+
InChIKeyJYBKAQLNWWLRDO-NDWDBSDFSA-N
XLogP6.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.44
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine?
The IUPAC name of (6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine (CID 146385505) is (6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine.
What is the SMILES notation for (6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine?
The canonical SMILES for (6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine is C=C/C=C(\C=C/C)C1=C(C(=C)/C(F)=C\C)N(CC)/C(=C/C)C=C1.
What is the InChIKey of (6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine?
The InChIKey is JYBKAQLNWWLRDO-NDWDBSDFSA-N. The full InChI is InChI=1S/C21H26FN/c1-7-12-17(13-8-2)19-15-14-18(9-3)23(11-5)21(19)16(6)20(22)10-4/h7-10,12-15H,1,6,11H2,2-5H3/b13-8-,17-12+,18-9+,20-10+.
What are the key properties of (6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine?
(6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine has a molecular weight of 311.44 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine is sourced from PubChem (CID 146385505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).