6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione

C25H18FO4P — CID 132604512

IUPAC6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione
SMILESCOc1c(F)c(=O)c(=O)c(=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C25H18FO4P/c1-30-24-20(26)21(27)22(28)25(23(24)29)31(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyKAYNJPGRJQKAOD-UHFFFAOYSA-N
MW432.39 g/mol
LogP2.32
Rot. Bonds4

About 6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione

6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione (PubChem CID 132604512) has the molecular formula C25H18FO4P and a molecular weight of 432.39 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione.

Molecular Properties

Compound Name6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione
PubChem CID132604512
Molecular FormulaC25H18FO4P
Molecular Weight432.39 g/mol
Exact Mass432.09
IUPAC Name6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione
SMILESCOc1c(F)c(=O)c(=O)c(=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C25H18FO4P/c1-30-24-20(26)21(27)22(28)25(23(24)29)31(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyKAYNJPGRJQKAOD-UHFFFAOYSA-N
XLogP2.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione?
The IUPAC name of 6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione (CID 132604512) is 6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione.
What is the SMILES notation for 6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione?
The canonical SMILES for 6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione is COc1c(F)c(=O)c(=O)c(=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1=O.
What is the InChIKey of 6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione?
The InChIKey is KAYNJPGRJQKAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FO4P/c1-30-24-20(26)21(27)22(28)25(23(24)29)31(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3.
What are the key properties of 6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione?
6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione has a molecular weight of 432.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione is sourced from PubChem (CID 132604512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).