[2-(bromomethyl)phenyl] 3-phenylprop-2-enoate

C16H13BrO2 — CID 72974963

IUPAC[2-(bromomethyl)phenyl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccccc1CBr
InChIInChI=1S/C16H13BrO2/c17-12-14-8-4-5-9-15(14)19-16(18)11-10-13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyMYIOFJHBLJRHGP-UHFFFAOYSA-N
MW317.18 g/mol
LogP4.20
Rot. Bonds4

About [2-(bromomethyl)phenyl] 3-phenylprop-2-enoate

[2-(bromomethyl)phenyl] 3-phenylprop-2-enoate (PubChem CID 72974963) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is [2-(bromomethyl)phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(bromomethyl)phenyl] 3-phenylprop-2-enoate
PubChem CID72974963
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Name[2-(bromomethyl)phenyl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccccc1CBr
InChIInChI=1S/C16H13BrO2/c17-12-14-8-4-5-9-15(14)19-16(18)11-10-13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyMYIOFJHBLJRHGP-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 67745574
naphthalen-1-yl 3-phenylprop-2-enoate
CID 788595
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
(2-carbamoylphenyl) 3-phenylprop-2-enoate
CID 142713579
(2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate
CID 175409204
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
CID 6232774
5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854493
(2-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 905313
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
lanthanum;(E)-3-phenylprop-2-eneperoxoic acid
CID 122589716

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [2-(bromomethyl)phenyl] 3-phenylprop-2-enoate (CID 72974963) is [2-(bromomethyl)phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [2-(bromomethyl)phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [2-(bromomethyl)phenyl] 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)Oc1ccccc1CBr.
What is the InChIKey of [2-(bromomethyl)phenyl] 3-phenylprop-2-enoate?
The InChIKey is MYIOFJHBLJRHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO2/c17-12-14-8-4-5-9-15(14)19-16(18)11-10-13-6-2-1-3-7-13/h1-11H,12H2.
What are the key properties of [2-(bromomethyl)phenyl] 3-phenylprop-2-enoate?
[2-(bromomethyl)phenyl] 3-phenylprop-2-enoate has a molecular weight of 317.18 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 72974963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).