(2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate

C15H10BrFO2 — CID 175409204

IUPAC(2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1cccc(F)c1Br
InChIInChI=1S/C15H10BrFO2/c16-15-12(17)7-4-8-13(15)19-14(18)10-9-11-5-2-1-3-6-11/h1-10H
InChIKeyQSNGOWUBVMQGQH-UHFFFAOYSA-N
MW321.15 g/mol
LogP4.21
Rot. Bonds3

About (2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate

(2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate (PubChem CID 175409204) has the molecular formula C15H10BrFO2 and a molecular weight of 321.15 g/mol. Its IUPAC name is (2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate
PubChem CID175409204
Molecular FormulaC15H10BrFO2
Molecular Weight321.15 g/mol
Exact Mass319.98
IUPAC Name(2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1cccc(F)c1Br
InChIInChI=1S/C15H10BrFO2/c16-15-12(17)7-4-8-13(15)19-14(18)10-9-11-5-2-1-3-6-11/h1-10H
InChIKeyQSNGOWUBVMQGQH-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
naphthalen-1-yl 3-phenylprop-2-enoate
CID 788595
[2-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 72974963
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854493
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(2,3,4,5,6-pentafluorophenyl) 3-phenylprop-2-enoate
CID 72966102
(2,3,4,5,6-pentafluorophenyl) (E)-3-phenylprop-2-enoate
CID 11449832
(2-carbamoylphenyl) 3-phenylprop-2-enoate
CID 142713579
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
CID 6232774

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate?
The IUPAC name of (2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate (CID 175409204) is (2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate.
What is the SMILES notation for (2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate?
The canonical SMILES for (2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)Oc1cccc(F)c1Br.
What is the InChIKey of (2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate?
The InChIKey is QSNGOWUBVMQGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFO2/c16-15-12(17)7-4-8-13(15)19-14(18)10-9-11-5-2-1-3-6-11/h1-10H.
What are the key properties of (2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate?
(2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate has a molecular weight of 321.15 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate is sourced from PubChem (CID 175409204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).