2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine

C33H36N2O11 — CID 5381092

About 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine

2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine (PubChem CID 5381092) has the molecular formula C33H36N2O11 and a molecular weight of 636.65 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine
• PubChem CID: 5381092
• Molecular Formula: C33H36N2O11
• Molecular Weight: 636.65 g/mol
• Exact Mass: 636.23
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine
• SMILES: COc1ccc(/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C27H28N2O4.C6H8O7/c1-32-24-13-9-21(10-14-24)26(27(29(30)31)23-7-3-2-4-8-23)22-11-15-25(16-12-22)33-20-19-28-17-5-6-18-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,7-16H,5-6,17-20H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b27-26-
• InChIKey: LHAPNDAERSFWSC-JTHROIFXSA-N
• XLogP: 4.11
• TPSA: 196.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine (CID 5381092) is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine is COc1ccc(/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine?

The InChIKey is LHAPNDAERSFWSC-JTHROIFXSA-N. The full InChI is InChI=1S/C27H28N2O4.C6H8O7/c1-32-24-13-9-21(10-14-24)26(27(29(30)31)23-7-3-2-4-8-23)22-11-15-25(16-12-22)33-20-19-28-17-5-6-18-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,7-16H,5-6,17-20H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b27-26-;.

What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine?

2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine has a molecular weight of 636.65 g/mol, XLogP of 4.11, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 5381092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).