(1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one

C21H18BrFO2 — CID 73389171

IUPAC(1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one
SMILESC=CCc1cc(/C=C/C(=O)/C=C/c2cc(F)ccc2Br)ccc1OC
InChIInChI=1S/C21H18BrFO2/c1-3-4-17-13-15(6-12-21(17)25-2)5-9-19(24)10-7-16-14-18(23)8-11-20(16)22/h3,5-14H,1,4H2,2H3/b9-5+,10-7+
InChIKeySYDTYKGDJYBFCF-FWMCCXIMSA-N
MW401.28 g/mol
LogP5.62
Rot. Bonds7

About (1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one

(1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one (PubChem CID 73389171) has the molecular formula C21H18BrFO2 and a molecular weight of 401.28 g/mol. Its IUPAC name is (1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one
PubChem CID73389171
Molecular FormulaC21H18BrFO2
Molecular Weight401.28 g/mol
Exact Mass400.05
IUPAC Name(1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one
SMILESC=CCc1cc(/C=C/C(=O)/C=C/c2cc(F)ccc2Br)ccc1OC
InChIInChI=1S/C21H18BrFO2/c1-3-4-17-13-15(6-12-21(17)25-2)5-9-19(24)10-7-16-14-18(23)8-11-20(16)22/h3,5-14H,1,4H2,2H3/b9-5+,10-7+
InChIKeySYDTYKGDJYBFCF-FWMCCXIMSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.28
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one (CID 73389171) is (1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one is C=CCc1cc(/C=C/C(=O)/C=C/c2cc(F)ccc2Br)ccc1OC.
What is the InChIKey of (1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one?
The InChIKey is SYDTYKGDJYBFCF-FWMCCXIMSA-N. The full InChI is InChI=1S/C21H18BrFO2/c1-3-4-17-13-15(6-12-21(17)25-2)5-9-19(24)10-7-16-14-18(23)8-11-20(16)22/h3,5-14H,1,4H2,2H3/b9-5+,10-7+.
What are the key properties of (1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one has a molecular weight of 401.28 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 73389171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).