2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine

C26H26Cl3NO — CID 10116364

IUPAC2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(/C(=C(\CCCl)c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H26Cl3NO/c1-30(2)17-18-31-24-13-7-21(8-14-24)26(20-5-11-23(29)12-6-20)25(15-16-27)19-3-9-22(28)10-4-19/h3-14H,15-18H2,1-2H3/b26-25+
InChIKeyATNHJRWRNIUZLA-OCEACIFDSA-N
MW474.86 g/mol
LogP7.52
Rot. Bonds9

About 2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine

2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 10116364) has the molecular formula C26H26Cl3NO and a molecular weight of 474.86 g/mol. Its IUPAC name is 2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
PubChem CID10116364
Molecular FormulaC26H26Cl3NO
Molecular Weight474.86 g/mol
Exact Mass473.11
IUPAC Name2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(/C(=C(\CCCl)c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H26Cl3NO/c1-30(2)17-18-31-24-13-7-21(8-14-24)26(20-5-11-23(29)12-6-20)25(15-16-27)19-3-9-22(28)10-4-19/h3-14H,15-18H2,1-2H3/b26-25+
InChIKeyATNHJRWRNIUZLA-OCEACIFDSA-N
XLogP7.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.86
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 10205424
2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate
CID 131723672
2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 13424658
2-[4-[(Z)-1,3-bis(4-chlorophenyl)-2-methylprop-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 162640325
3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 155806144
1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene
CID 22504532
4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 177495982
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 67476766
(4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid
CID 66918163
N-[(Z)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-enyl]acetamide
CID 145014258
5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-phenylpent-4-en-1-ol
CID 176731772

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine (CID 10116364) is 2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc(/C(=C(\CCCl)c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is ATNHJRWRNIUZLA-OCEACIFDSA-N. The full InChI is InChI=1S/C26H26Cl3NO/c1-30(2)17-18-31-24-13-7-21(8-14-24)26(20-5-11-23(29)12-6-20)25(15-16-27)19-3-9-22(28)10-4-19/h3-14H,15-18H2,1-2H3/b26-25+.
What are the key properties of 2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine?
2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 474.86 g/mol, XLogP of 7.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 10116364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).