2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide

C26H29BrClNO — CID 157036879

IUPAC2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide
SMILESBr.CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H28ClNO.BrH/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;/h5-18H,3-4,19-20H2,1-2H3;1H/b26-25+;
InChIKeyFTOYGSKJWIXPPY-BTKVJIOYSA-N
MW486.88 g/mol
LogP7.14
Rot. Bonds9

About 2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide

2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide (PubChem CID 157036879) has the molecular formula C26H29BrClNO and a molecular weight of 486.88 g/mol. Its IUPAC name is 2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide.

Molecular Properties

Compound Name2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide
PubChem CID157036879
Molecular FormulaC26H29BrClNO
Molecular Weight486.88 g/mol
Exact Mass485.11
IUPAC Name2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide
SMILESBr.CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H28ClNO.BrH/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;/h5-18H,3-4,19-20H2,1-2H3;1H/b26-25+;
InChIKeyFTOYGSKJWIXPPY-BTKVJIOYSA-N
XLogP7.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.88
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine
CID 54293078
3-[(Z)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenol
CID 71494458
2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen
CID 159690868
2-[4-[(Z)-1,2-diphenylprop-1-enyl]phenoxy]-N,N-diethylethanamine
CID 145071342
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-dipropylbutan-1-amine
CID 85451941
3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol
CID 54155366
3-[4-[2-(diethylamino)ethoxy]phenyl]-2,3-diphenylprop-2-en-1-amine
CID 54115203
3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid
CID 163928618
[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine
CID 174805887
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 131720338
1-[(E)-2-chloro-1,2-diphenylethenyl]-4-(2-chloroethoxy)benzene
CID 164901767

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide?
The IUPAC name of 2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide (CID 157036879) is 2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide.
What is the SMILES notation for 2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide?
The canonical SMILES for 2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide is Br.CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide?
The InChIKey is FTOYGSKJWIXPPY-BTKVJIOYSA-N. The full InChI is InChI=1S/C26H28ClNO.BrH/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;/h5-18H,3-4,19-20H2,1-2H3;1H/b26-25+;.
What are the key properties of 2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide?
2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide has a molecular weight of 486.88 g/mol, XLogP of 7.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide is sourced from PubChem (CID 157036879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).