(E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one

C21H14BrFO — CID 57398027

IUPAC(E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)c1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C21H14BrFO/c22-19-8-1-4-15(12-19)10-11-21(24)18-7-2-5-16(13-18)17-6-3-9-20(23)14-17/h1-14H/b11-10+
InChIKeySMEBACYFJVYSOY-ZHACJKMWSA-N
MW381.24 g/mol
LogP6.15
Rot. Bonds4

About (E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one

(E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one (PubChem CID 57398027) has the molecular formula C21H14BrFO and a molecular weight of 381.24 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one
PubChem CID57398027
Molecular FormulaC21H14BrFO
Molecular Weight381.24 g/mol
Exact Mass380.02
IUPAC Name(E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)c1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C21H14BrFO/c22-19-8-1-4-15(12-19)10-11-21(24)18-7-2-5-16(13-18)17-6-3-9-20(23)14-17/h1-14H/b11-10+
InChIKeySMEBACYFJVYSOY-ZHACJKMWSA-N
XLogP6.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.24
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one (CID 57398027) is (E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(Br)c1)c1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one?
The InChIKey is SMEBACYFJVYSOY-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H14BrFO/c22-19-8-1-4-15(12-19)10-11-21(24)18-7-2-5-16(13-18)17-6-3-9-20(23)14-17/h1-14H/b11-10+.
What are the key properties of (E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one?
(E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one has a molecular weight of 381.24 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-1-[3-(3-fluorophenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 57398027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).