[4-[(Z)-[5-fluoro-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] benzoate

C34H30FNO6 — CID 121423209

About [4-[(Z)-[5-fluoro-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] benzoate

[4-[(Z)-[5-fluoro-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] benzoate (PubChem CID 121423209) has the molecular formula C34H30FNO6 and a molecular weight of 567.61 g/mol. Its IUPAC name is [4-[(Z)-[5-fluoro-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[5-fluoro-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] benzoate
• PubChem CID: 121423209
• Molecular Formula: C34H30FNO6
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.21
• IUPAC Name: [4-[(Z)-[5-fluoro-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] benzoate
• SMILES: COc1cc(/C=C2/C(C)=C(CC(=O)N(C)Cc3ccco3)c3cc(F)ccc32)cc(OC)c1OC(=O)c1ccccc1
• InChI: InChI=1S/C34H30FNO6/c1-21-27(15-22-16-30(39-3)33(31(17-22)40-4)42-34(38)23-9-6-5-7-10-23)26-13-12-24(35)18-29(26)28(21)19-32(37)36(2)20-25-11-8-14-41-25/h5-18H,19-20H2,1-4H3/b27-15-
• InChIKey: WXWQSVDTAJNFKZ-DICXZTSXSA-N
• XLogP: 7.03
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', '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-ylmethyl(methyl)amino]-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] benzoate?

The IUPAC name of [4-[(Z)-[5-fluoro-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] benzoate (CID 121423209) is [4-[(Z)-[5-fluoro-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] benzoate.

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

The canonical SMILES for [4-[(Z)-[5-fluoro-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] benzoate is COc1cc(/C=C2/C(C)=C(CC(=O)N(C)Cc3ccco3)c3cc(F)ccc32)cc(OC)c1OC(=O)c1ccccc1.

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

The InChIKey is WXWQSVDTAJNFKZ-DICXZTSXSA-N. The full InChI is InChI=1S/C34H30FNO6/c1-21-27(15-22-16-30(39-3)33(31(17-22)40-4)42-34(38)23-9-6-5-7-10-23)26-13-12-24(35)18-29(26)28(21)19-32(37)36(2)20-25-11-8-14-41-25/h5-18H,19-20H2,1-4H3/b27-15-.

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

[4-[(Z)-[5-fluoro-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] benzoate has a molecular weight of 567.61 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[5-fluoro-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] benzoate is sourced from PubChem (CID 121423209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).