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

C33H36N2O11 — CID 3032492

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine
SMILESCOc1ccc(/C(=C(/c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=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+;
InChIKeyLHAPNDAERSFWSC-JGUILPGDSA-N
MW636.65 g/mol
LogP4.11
Rot. Bonds14

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

2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine (PubChem CID 3032492) 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-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine
PubChem CID3032492
Molecular FormulaC33H36N2O11
Molecular Weight636.65 g/mol
Exact Mass636.23
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine
SMILESCOc1ccc(/C(=C(/c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=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+;
InChIKeyLHAPNDAERSFWSC-JGUILPGDSA-N
XLogP4.11
TPSA196.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.65
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine (CID 3032492) is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(E)-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-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(E)-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-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine?
The InChIKey is LHAPNDAERSFWSC-JGUILPGDSA-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-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine?
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(E)-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-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 3032492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).