2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C32H35Cl2NO8 — CID 71314728

IUPAC2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccc(Cl)cc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H27Cl2NO.C6H8O7/c1-3-29(4-2)18-19-30-24-16-12-21(13-17-24)25(20-8-6-5-7-9-20)26(28)22-10-14-23(27)15-11-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-17H,3-4,18-19H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25+;
InChIKeyQRBRXVWBYYHSPM-BTKVJIOYSA-N
MW632.54 g/mol
LogP5.97
Rot. Bonds14

About 2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 71314728) has the molecular formula C32H35Cl2NO8 and a molecular weight of 632.54 g/mol. Its IUPAC name is 2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID71314728
Molecular FormulaC32H35Cl2NO8
Molecular Weight632.54 g/mol
Exact Mass631.17
IUPAC Name2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccc(Cl)cc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H27Cl2NO.C6H8O7/c1-3-29(4-2)18-19-30-24-16-12-21(13-17-24)25(20-8-6-5-7-9-20)26(28)22-10-14-23(27)15-11-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-17H,3-4,18-19H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25+;
InChIKeyQRBRXVWBYYHSPM-BTKVJIOYSA-N
XLogP5.97
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.54
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen
CID 159690868
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 131720338
3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid
CID 163928618
2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide
CID 157036879
N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 117067905
3-[(Z)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenol
CID 71494458
9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine
CID 54293078
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;methane
CID 159792063
[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine
CID 174805887
2-[4-[(E)-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine
CID 71776885
2-[4-[(Z)-1,2-diphenylprop-1-enyl]phenoxy]-N,N-diethylethanamine
CID 145071342
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine
CID 85451941

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 71314728) is 2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccc(Cl)cc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is QRBRXVWBYYHSPM-BTKVJIOYSA-N. The full InChI is InChI=1S/C26H27Cl2NO.C6H8O7/c1-3-29(4-2)18-19-30-24-16-12-21(13-17-24)25(20-8-6-5-7-9-20)26(28)22-10-14-23(27)15-11-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-17H,3-4,18-19H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25+;.
What are the key properties of 2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 632.54 g/mol, XLogP of 5.97, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 71314728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).