(3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one

C28H31FN2O — CID 167083000

IUPAC(3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one
SMILESC=CC(/C=C\C=C(C)\C(C)=C\C(=C/c1cncnc1)\C(C)=C/C=C(\C=C\F)C(C)=O)=C/C
InChIInChI=1S/C28H31FN2O/c1-7-25(8-2)11-9-10-21(3)23(5)16-28(17-26-18-30-20-31-19-26)22(4)12-13-27(14-15-29)24(6)32/h7-20H,1H2,2-6H3/b11-9-,15-14+,21-10+,22-12+,23-16+,25-8-,27-13+,28-17+
InChIKeyGGCQWQOVKVBHEF-IRFGBPSUSA-N
MW430.57 g/mol
LogP7.39
Rot. Bonds10

About (3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one

(3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one (PubChem CID 167083000) has the molecular formula C28H31FN2O and a molecular weight of 430.57 g/mol. Its IUPAC name is (3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one
PubChem CID167083000
Molecular FormulaC28H31FN2O
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC Name(3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one
SMILESC=CC(/C=C\C=C(C)\C(C)=C\C(=C/c1cncnc1)\C(C)=C/C=C(\C=C\F)C(C)=O)=C/C
InChIInChI=1S/C28H31FN2O/c1-7-25(8-2)11-9-10-21(3)23(5)16-28(17-26-18-30-20-31-19-26)22(4)12-13-27(14-15-29)24(6)32/h7-20H,1H2,2-6H3/b11-9-,15-14+,21-10+,22-12+,23-16+,25-8-,27-13+,28-17+
InChIKeyGGCQWQOVKVBHEF-IRFGBPSUSA-N
XLogP7.39
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one?
The IUPAC name of (3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one (CID 167083000) is (3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one.
What is the SMILES notation for (3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one?
The canonical SMILES for (3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one is C=CC(/C=C\C=C(C)\C(C)=C\C(=C/c1cncnc1)\C(C)=C/C=C(\C=C\F)C(C)=O)=C/C.
What is the InChIKey of (3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one?
The InChIKey is GGCQWQOVKVBHEF-IRFGBPSUSA-N. The full InChI is InChI=1S/C28H31FN2O/c1-7-25(8-2)11-9-10-21(3)23(5)16-28(17-26-18-30-20-31-19-26)22(4)12-13-27(14-15-29)24(6)32/h7-20H,1H2,2-6H3/b11-9-,15-14+,21-10+,22-12+,23-16+,25-8-,27-13+,28-17+.
What are the key properties of (3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one?
(3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one has a molecular weight of 430.57 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,8E,10E,12Z,14Z)-14-ethenyl-3-[(E)-2-fluoroethenyl]-6,9,10-trimethyl-7-(pyrimidin-5-ylmethylidene)hexadeca-3,5,8,10,12,14-hexaen-2-one is sourced from PubChem (CID 167083000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).