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

C32H44ClNO8 — CID 159690868

IUPAC2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen
SMILESCCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H28ClNO.C6H8O7.4H2/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4*1H/b26-25-;;;;;
InChIKeyXJURERINCUFAIJ-GYWWCUILSA-N
MW606.16 g/mol
LogP6.30
Rot. Bonds14

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

2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen (PubChem CID 159690868) has the molecular formula C32H44ClNO8 and a molecular weight of 606.16 g/mol. Its IUPAC name is 2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen.

Molecular Properties

Compound Name2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen
PubChem CID159690868
Molecular FormulaC32H44ClNO8
Molecular Weight606.16 g/mol
Exact Mass605.28
IUPAC Name2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen
SMILESCCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H28ClNO.C6H8O7.4H2/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4*1H/b26-25-;;;;;
InChIKeyXJURERINCUFAIJ-GYWWCUILSA-N
XLogP6.30
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.16
LogP ≤ 56.30
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-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 71314728
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-[(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
3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol
CID 54155366

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen?
The IUPAC name of 2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen (CID 159690868) is 2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen.
What is the SMILES notation for 2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen?
The canonical SMILES for 2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen is CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen?
The InChIKey is XJURERINCUFAIJ-GYWWCUILSA-N. The full InChI is InChI=1S/C26H28ClNO.C6H8O7.4H2/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4*1H/b26-25-;;;;;.
What are the key properties of 2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen?
2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen has a molecular weight of 606.16 g/mol, XLogP of 6.30, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen is sourced from PubChem (CID 159690868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).