2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride

C27H30BrClFNO — CID 134136166

IUPAC2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCOc1ccc(/C(=C(/CCCF)c2ccccc2)c2ccc(Br)cc2)cc1.Cl
InChIInChI=1S/C27H29BrFNO.ClH/c1-30(2)19-20-31-25-16-12-23(13-17-25)27(22-10-14-24(28)15-11-22)26(9-6-18-29)21-7-4-3-5-8-21;/h3-5,7-8,10-17H,6,9,18-20H2,1-2H3;1H/b27-26-;
InChIKeyCWNATXNAOHYCPH-JTHROIFXSA-N
MW518.90 g/mol
LogP7.52
Rot. Bonds10

About 2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride

2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride (PubChem CID 134136166) has the molecular formula C27H30BrClFNO and a molecular weight of 518.90 g/mol. Its IUPAC name is 2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride
PubChem CID134136166
Molecular FormulaC27H30BrClFNO
Molecular Weight518.90 g/mol
Exact Mass517.12
IUPAC Name2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCOc1ccc(/C(=C(/CCCF)c2ccccc2)c2ccc(Br)cc2)cc1.Cl
InChIInChI=1S/C27H29BrFNO.ClH/c1-30(2)19-20-31-25-16-12-23(13-17-25)27(22-10-14-24(28)15-11-22)26(9-6-18-29)21-7-4-3-5-8-21;/h3-5,7-8,10-17H,6,9,18-20H2,1-2H3;1H/b27-26-;
InChIKeyCWNATXNAOHYCPH-JTHROIFXSA-N
XLogP7.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.90
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride (CID 134136166) is 2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride is CN(C)CCOc1ccc(/C(=C(/CCCF)c2ccccc2)c2ccc(Br)cc2)cc1.Cl.
What is the InChIKey of 2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is CWNATXNAOHYCPH-JTHROIFXSA-N. The full InChI is InChI=1S/C27H29BrFNO.ClH/c1-30(2)19-20-31-25-16-12-23(13-17-25)27(22-10-14-24(28)15-11-22)26(9-6-18-29)21-7-4-3-5-8-21;/h3-5,7-8,10-17H,6,9,18-20H2,1-2H3;1H/b27-26-;.
What are the key properties of 2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride?
2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 518.90 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-1-(4-bromophenyl)-5-fluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 134136166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).