1-bromo-4-fluoro-2-[5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dienyl]benzene

C21H20BrFO — CID 141349134

IUPAC1-bromo-4-fluoro-2-[5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dienyl]benzene
SMILESC=CCc1cc(C=CCC=Cc2cc(F)ccc2Br)ccc1OC
InChIInChI=1S/C21H20BrFO/c1-3-7-18-14-16(10-13-21(18)24-2)8-5-4-6-9-17-15-19(23)11-12-20(17)22/h3,5-6,8-15H,1,4,7H2,2H3
InChIKeyOUBXLNBAEOZWHK-UHFFFAOYSA-N
MW387.29 g/mol
LogP6.44
Rot. Bonds7

About 1-bromo-4-fluoro-2-[5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dienyl]benzene

1-bromo-4-fluoro-2-[5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dienyl]benzene (PubChem CID 141349134) has the molecular formula C21H20BrFO and a molecular weight of 387.29 g/mol. Its IUPAC name is 1-bromo-4-fluoro-2-[5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dienyl]benzene.

Molecular Properties

Compound Name1-bromo-4-fluoro-2-[5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dienyl]benzene
PubChem CID141349134
Molecular FormulaC21H20BrFO
Molecular Weight387.29 g/mol
Exact Mass386.07
IUPAC Name1-bromo-4-fluoro-2-[5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dienyl]benzene
SMILESC=CCc1cc(C=CCC=Cc2cc(F)ccc2Br)ccc1OC
InChIInChI=1S/C21H20BrFO/c1-3-7-18-14-16(10-13-21(18)24-2)8-5-4-6-9-17-15-19(23)11-12-20(17)22/h3,5-6,8-15H,1,4,7H2,2H3
InChIKeyOUBXLNBAEOZWHK-UHFFFAOYSA-N
XLogP6.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.29
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bromo-4-fluoro-2-[5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dienyl]benzene?
The IUPAC name of 1-bromo-4-fluoro-2-[5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dienyl]benzene (CID 141349134) is 1-bromo-4-fluoro-2-[5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dienyl]benzene.
What is the SMILES notation for 1-bromo-4-fluoro-2-[5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dienyl]benzene?
The canonical SMILES for 1-bromo-4-fluoro-2-[5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dienyl]benzene is C=CCc1cc(C=CCC=Cc2cc(F)ccc2Br)ccc1OC.
What is the InChIKey of 1-bromo-4-fluoro-2-[5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dienyl]benzene?
The InChIKey is OUBXLNBAEOZWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFO/c1-3-7-18-14-16(10-13-21(18)24-2)8-5-4-6-9-17-15-19(23)11-12-20(17)22/h3,5-6,8-15H,1,4,7H2,2H3.
What are the key properties of 1-bromo-4-fluoro-2-[5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dienyl]benzene?
1-bromo-4-fluoro-2-[5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dienyl]benzene has a molecular weight of 387.29 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluoro-2-[5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dienyl]benzene is sourced from PubChem (CID 141349134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).