2-ethenyl-5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyran-4-one

C20H21FO2 — CID 145204725

IUPAC2-ethenyl-5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyran-4-one
SMILESC=C/C(=C\C=C\F)c1coc(C=C)c(C(/C=C\CC)=C/C)c1=O
InChIInChI=1S/C20H21FO2/c1-5-9-11-16(7-3)19-18(8-4)23-14-17(20(19)22)15(6-2)12-10-13-21/h6-14H,2,4-5H2,1,3H3/b11-9-,13-10+,15-12+,16-7+
InChIKeyRGNKQGOXWGHAEA-XFIKGSQISA-N
MW312.38 g/mol
LogP5.70
Rot. Bonds7

About 2-ethenyl-5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyran-4-one

2-ethenyl-5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyran-4-one (PubChem CID 145204725) has the molecular formula C20H21FO2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 2-ethenyl-5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyran-4-one.

Molecular Properties

Compound Name2-ethenyl-5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyran-4-one
PubChem CID145204725
Molecular FormulaC20H21FO2
Molecular Weight312.38 g/mol
Exact Mass312.15
IUPAC Name2-ethenyl-5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyran-4-one
SMILESC=C/C(=C\C=C\F)c1coc(C=C)c(C(/C=C\CC)=C/C)c1=O
InChIInChI=1S/C20H21FO2/c1-5-9-11-16(7-3)19-18(8-4)23-14-17(20(19)22)15(6-2)12-10-13-21/h6-14H,2,4-5H2,1,3H3/b11-9-,13-10+,15-12+,16-7+
InChIKeyRGNKQGOXWGHAEA-XFIKGSQISA-N
XLogP5.70
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.38
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyran-4-one?
The IUPAC name of 2-ethenyl-5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyran-4-one (CID 145204725) is 2-ethenyl-5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyran-4-one.
What is the SMILES notation for 2-ethenyl-5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyran-4-one?
The canonical SMILES for 2-ethenyl-5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyran-4-one is C=C/C(=C\C=C\F)c1coc(C=C)c(C(/C=C\CC)=C/C)c1=O.
What is the InChIKey of 2-ethenyl-5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyran-4-one?
The InChIKey is RGNKQGOXWGHAEA-XFIKGSQISA-N. The full InChI is InChI=1S/C20H21FO2/c1-5-9-11-16(7-3)19-18(8-4)23-14-17(20(19)22)15(6-2)12-10-13-21/h6-14H,2,4-5H2,1,3H3/b11-9-,13-10+,15-12+,16-7+.
What are the key properties of 2-ethenyl-5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyran-4-one?
2-ethenyl-5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyran-4-one has a molecular weight of 312.38 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyran-4-one is sourced from PubChem (CID 145204725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).