N,N-diethyl-2-[4-[(Z)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C35H43NO9 — CID 3038108

IUPACN,N-diethyl-2-[4-[(Z)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(CC)CC)cc1)c1ccc(OC)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C29H35NO2.C6H8O7/c1-5-28(23-13-17-26(31-4)18-14-23)29(24-11-9-8-10-12-24)25-15-19-27(20-16-25)32-22-21-30(6-2)7-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-20H,5-7,21-22H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b29-28-;
InChIKeyORSLXZOLNMWYGX-FJBFXRHMSA-N
MW621.73 g/mol
LogP5.54
Rot. Bonds16

About N,N-diethyl-2-[4-[(Z)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N,N-diethyl-2-[4-[(Z)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 3038108) has the molecular formula C35H43NO9 and a molecular weight of 621.73 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[(Z)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[(Z)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID3038108
Molecular FormulaC35H43NO9
Molecular Weight621.73 g/mol
Exact Mass621.29
IUPAC NameN,N-diethyl-2-[4-[(Z)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(CC)CC)cc1)c1ccc(OC)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C29H35NO2.C6H8O7/c1-5-28(23-13-17-26(31-4)18-14-23)29(24-11-9-8-10-12-24)25-15-19-27(20-16-25)32-22-21-30(6-2)7-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-20H,5-7,21-22H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b29-28-;
InChIKeyORSLXZOLNMWYGX-FJBFXRHMSA-N
XLogP5.54
TPSA153.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[(Z)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N,N-diethyl-2-[4-[(Z)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 3038108) is N,N-diethyl-2-[4-[(Z)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N,N-diethyl-2-[4-[(Z)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N,N-diethyl-2-[4-[(Z)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CC/C(=C(\c1ccccc1)c1ccc(OCCN(CC)CC)cc1)c1ccc(OC)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N,N-diethyl-2-[4-[(Z)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is ORSLXZOLNMWYGX-FJBFXRHMSA-N. The full InChI is InChI=1S/C29H35NO2.C6H8O7/c1-5-28(23-13-17-26(31-4)18-14-23)29(24-11-9-8-10-12-24)25-15-19-27(20-16-25)32-22-21-30(6-2)7-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-20H,5-7,21-22H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b29-28-;.
What are the key properties of N,N-diethyl-2-[4-[(Z)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N,N-diethyl-2-[4-[(Z)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 621.73 g/mol, XLogP of 5.54, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[(Z)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 3038108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).