2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethylazanium

C32H37NO8 — CID 139148739

IUPAC2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethylazanium
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIInChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;
InChIKeyFQZYTYWMLGAPFJ-OQKDUQJOSA-N
MW563.65 g/mol
LogP2.00
Rot. Bonds13

About 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethylazanium

2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethylazanium (PubChem CID 139148739) has the molecular formula C32H37NO8 and a molecular weight of 563.65 g/mol. Its IUPAC name is 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethylazanium
PubChem CID139148739
Molecular FormulaC32H37NO8
Molecular Weight563.65 g/mol
Exact Mass563.25
IUPAC Name2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethylazanium
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIInChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;
InChIKeyFQZYTYWMLGAPFJ-OQKDUQJOSA-N
XLogP2.00
TPSA148.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethylazanium?
The IUPAC name of 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethylazanium (CID 139148739) is 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethylazanium.
What is the SMILES notation for 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethylazanium?
The canonical SMILES for 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethylazanium is CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-].
What is the InChIKey of 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethylazanium?
The InChIKey is FQZYTYWMLGAPFJ-OQKDUQJOSA-N. The full InChI is InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;.
What are the key properties of 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethylazanium?
2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethylazanium has a molecular weight of 563.65 g/mol, XLogP of 2.00, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethylazanium is sourced from PubChem (CID 139148739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).