(4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate

C36H32FN3O7 — CID 121422987

About (4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate

(4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate (PubChem CID 121422987) has the molecular formula C36H32FN3O7 and a molecular weight of 637.66 g/mol. Its IUPAC name is (4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate.

Molecular Properties

• Compound Name: (4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate
• PubChem CID: 121422987
• Molecular Formula: C36H32FN3O7
• Molecular Weight: 637.66 g/mol
• Exact Mass: 637.22
• IUPAC Name: (4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate
• SMILES: COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cc(F)ccc32)cc(OC)c1CCC(=O)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C36H32FN3O7/c1-22-30(28-11-6-25(37)18-32(28)31(22)19-35(41)39-21-23-5-4-14-38-20-23)15-24-16-33(45-2)29(34(17-24)46-3)12-13-36(42)47-27-9-7-26(8-10-27)40(43)44/h4-11,14-18,20H,12-13,19,21H2,1-3H3,(H,39,41)/b30-15-
• InChIKey: BXAUADBVNFVGCC-MNDYBZJGSA-N
• XLogP: 6.72
• TPSA: 129.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.66
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate?

The IUPAC name of (4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate (CID 121422987) is (4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate.

What is the SMILES notation for (4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate?

The canonical SMILES for (4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate is COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cc(F)ccc32)cc(OC)c1CCC(=O)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate?

The InChIKey is BXAUADBVNFVGCC-MNDYBZJGSA-N. The full InChI is InChI=1S/C36H32FN3O7/c1-22-30(28-11-6-25(37)18-32(28)31(22)19-35(41)39-21-23-5-4-14-38-20-23)15-24-16-33(45-2)29(34(17-24)46-3)12-13-36(42)47-27-9-7-26(8-10-27)40(43)44/h4-11,14-18,20H,12-13,19,21H2,1-3H3,(H,39,41)/b30-15-.

What are the key properties of (4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate?

(4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate has a molecular weight of 637.66 g/mol, XLogP of 6.72, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate is sourced from PubChem (CID 121422987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).