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

C27H29Cl2NO2 — CID 10205424

IUPAC2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1ccc(/C(=C(/CCCl)c2ccc(Cl)cc2)c2ccc(OCCN(C)C)cc2)cc1
InChIInChI=1S/C27H29Cl2NO2/c1-30(2)18-19-32-25-14-8-22(9-15-25)27(21-6-12-24(31-3)13-7-21)26(16-17-28)20-4-10-23(29)11-5-20/h4-15H,16-19H2,1-3H3/b27-26+
InChIKeyDRHZAOIEHHBCKV-CYYJNZCTSA-N
MW470.44 g/mol
LogP6.88
Rot. Bonds10

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

2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 10205424) has the molecular formula C27H29Cl2NO2 and a molecular weight of 470.44 g/mol. Its IUPAC name is 2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
PubChem CID10205424
Molecular FormulaC27H29Cl2NO2
Molecular Weight470.44 g/mol
Exact Mass469.16
IUPAC Name2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1ccc(/C(=C(/CCCl)c2ccc(Cl)cc2)c2ccc(OCCN(C)C)cc2)cc1
InChIInChI=1S/C27H29Cl2NO2/c1-30(2)18-19-32-25-14-8-22(9-15-25)27(21-6-12-24(31-3)13-7-21)26(16-17-28)20-4-10-23(29)11-5-20/h4-15H,16-19H2,1-3H3/b27-26+
InChIKeyDRHZAOIEHHBCKV-CYYJNZCTSA-N
XLogP6.88
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 10116364
2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 155806144
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate
CID 131723672
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)but-1-enyl]phenol
CID 15819111
2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 101270633
2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine
CID 171715851
2-[4-[(Z)-1,3-bis(4-chlorophenyl)-2-methylprop-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 162640325
2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 13424658
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-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine (CID 10205424) is 2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine is COc1ccc(/C(=C(/CCCl)c2ccc(Cl)cc2)c2ccc(OCCN(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is DRHZAOIEHHBCKV-CYYJNZCTSA-N. The full InChI is InChI=1S/C27H29Cl2NO2/c1-30(2)18-19-32-25-14-8-22(9-15-25)27(21-6-12-24(31-3)13-7-21)26(16-17-28)20-4-10-23(29)11-5-20/h4-15H,16-19H2,1-3H3/b27-26+.
What are the key properties of 2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine?
2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 470.44 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 10205424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).