1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol

C23H25BrFNO2 — CID 18434227

IUPAC1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol
SMILESC=CCN(C)C/C=C/COc1ccc(C(O)(C=C)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C23H25BrFNO2/c1-4-14-26(3)15-6-7-16-28-22-13-10-19(17-21(22)25)23(27,5-2)18-8-11-20(24)12-9-18/h4-13,17,27H,1-2,14-16H2,3H3/b7-6+
InChIKeyQVEJUXKWYHRCPK-VOTSOKGWSA-N
MW446.36 g/mol
LogP5.06
Rot. Bonds10

About 1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol

1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol (PubChem CID 18434227) has the molecular formula C23H25BrFNO2 and a molecular weight of 446.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol
PubChem CID18434227
Molecular FormulaC23H25BrFNO2
Molecular Weight446.36 g/mol
Exact Mass445.11
IUPAC Name1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol
SMILESC=CCN(C)C/C=C/COc1ccc(C(O)(C=C)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C23H25BrFNO2/c1-4-14-26(3)15-6-7-16-28-22-13-10-19(17-21(22)25)23(27,5-2)18-8-11-20(24)12-9-18/h4-13,17,27H,1-2,14-16H2,3H3/b7-6+
InChIKeyQVEJUXKWYHRCPK-VOTSOKGWSA-N
XLogP5.06
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol?
The IUPAC name of 1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol (CID 18434227) is 1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol.
What is the SMILES notation for 1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol?
The canonical SMILES for 1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol is C=CCN(C)C/C=C/COc1ccc(C(O)(C=C)c2ccc(Br)cc2)cc1F.
What is the InChIKey of 1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol?
The InChIKey is QVEJUXKWYHRCPK-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H25BrFNO2/c1-4-14-26(3)15-6-7-16-28-22-13-10-19(17-21(22)25)23(27,5-2)18-8-11-20(24)12-9-18/h4-13,17,27H,1-2,14-16H2,3H3/b7-6+.
What are the key properties of 1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol?
1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol has a molecular weight of 446.36 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol is sourced from PubChem (CID 18434227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).