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

C34H41NO9 — CID 3038035

IUPACN,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCOc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OC)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C28H33NO2.C6H8O7/c1-5-29(6-2)20-21-31-27-18-14-25(15-19-27)28(22(3)23-10-8-7-9-11-23)24-12-16-26(30-4)17-13-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-19H,5-6,20-21H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b28-22-;
InChIKeySKOBYHLNOOGTGG-BKHQUBCMSA-N
MW607.70 g/mol
LogP5.15
Rot. Bonds15

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

N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 3038035) has the molecular formula C34H41NO9 and a molecular weight of 607.70 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID3038035
Molecular FormulaC34H41NO9
Molecular Weight607.70 g/mol
Exact Mass607.28
IUPAC NameN,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCOc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OC)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C28H33NO2.C6H8O7/c1-5-29(6-2)20-21-31-27-18-14-25(15-19-27)28(22(3)23-10-8-7-9-11-23)24-12-16-26(30-4)17-13-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-19H,5-6,20-21H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b28-22-;
InChIKeySKOBYHLNOOGTGG-BKHQUBCMSA-N
XLogP5.15
TPSA153.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.70
LogP ≤ 55.15
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)-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 3038035) is N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CCOc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OC)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is SKOBYHLNOOGTGG-BKHQUBCMSA-N. The full InChI is InChI=1S/C28H33NO2.C6H8O7/c1-5-29(6-2)20-21-31-27-18-14-25(15-19-27)28(22(3)23-10-8-7-9-11-23)24-12-16-26(30-4)17-13-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-19H,5-6,20-21H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b28-22-;.
What are the key properties of N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 607.70 g/mol, XLogP of 5.15, 15 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)-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 3038035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).