[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate

C27H27FNO8P — CID 175054234

About [4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate

[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate (PubChem CID 175054234) has the molecular formula C27H27FNO8P and a molecular weight of 543.48 g/mol. Its IUPAC name is [4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate
• PubChem CID: 175054234
• Molecular Formula: C27H27FNO8P
• Molecular Weight: 543.48 g/mol
• Exact Mass: 543.15
• IUPAC Name: [4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate
• SMILES: COc1cc(/C=C2/C(C)=C(CC(=O)NCc3ccco3)c3cc(F)ccc32)cc(OC)c1OP(=O)(O)OC
• InChI: InChI=1S/C27H27FNO8P/c1-16-21(10-17-11-24(33-2)27(25(12-17)34-3)37-38(31,32)35-4)20-8-7-18(28)13-23(20)22(16)14-26(30)29-15-19-6-5-9-36-19/h5-13H,14-15H2,1-4H3,(H,29,30)(H,31,32)/b21-10-
• InChIKey: YTIGGIHZTZSNDY-FBHDLOMBSA-N
• XLogP: 5.60
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.48
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate?

The IUPAC name of [4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate (CID 175054234) is [4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate.

What is the SMILES notation for [4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate?

The canonical SMILES for [4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate is COc1cc(/C=C2/C(C)=C(CC(=O)NCc3ccco3)c3cc(F)ccc32)cc(OC)c1OP(=O)(O)OC.

What is the InChIKey of [4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate?

The InChIKey is YTIGGIHZTZSNDY-FBHDLOMBSA-N. The full InChI is InChI=1S/C27H27FNO8P/c1-16-21(10-17-11-24(33-2)27(25(12-17)34-3)37-38(31,32)35-4)20-8-7-18(28)13-23(20)22(16)14-26(30)29-15-19-6-5-9-36-19/h5-13H,14-15H2,1-4H3,(H,29,30)(H,31,32)/b21-10-.

What are the key properties of [4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate?

[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate has a molecular weight of 543.48 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate is sourced from PubChem (CID 175054234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).