2-[4-(1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C32H37NO8 — CID 3025299

IUPAC2-[4-(1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCOc1ccc(C(=Cc2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H29NO.C6H8O7/c1-3-27(4-2)19-20-28-25-17-15-24(16-18-25)26(23-13-9-6-10-14-23)21-22-11-7-5-8-12-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18,21H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyBVSZYRIHSSLOKJ-UHFFFAOYSA-N
MW563.65 g/mol
LogP4.75
Rot. Bonds14

About 2-[4-(1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[4-(1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 3025299) has the molecular formula C32H37NO8 and a molecular weight of 563.65 g/mol. Its IUPAC name is 2-[4-(1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[4-(1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID3025299
Molecular FormulaC32H37NO8
Molecular Weight563.65 g/mol
Exact Mass563.25
IUPAC Name2-[4-(1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCOc1ccc(C(=Cc2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H29NO.C6H8O7/c1-3-27(4-2)19-20-28-25-17-15-24(16-18-25)26(23-13-9-6-10-14-23)21-22-11-7-5-8-12-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18,21H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyBVSZYRIHSSLOKJ-UHFFFAOYSA-N
XLogP4.75
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 54.75
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-[4-(1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[4-(1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 3025299) is 2-[4-(1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[4-(1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[4-(1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CCOc1ccc(C(=Cc2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[4-(1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is BVSZYRIHSSLOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO.C6H8O7/c1-3-27(4-2)19-20-28-25-17-15-24(16-18-25)26(23-13-9-6-10-14-23)21-22-11-7-5-8-12-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18,21H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[4-(1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[4-(1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 563.65 g/mol, XLogP of 4.75, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 3025299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).