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

C16H13BrO2 — CID 67745574

IUPAC[4-(bromomethyl)phenyl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccc(CBr)cc1
InChIInChI=1S/C16H13BrO2/c17-12-14-6-9-15(10-7-14)19-16(18)11-8-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyVVPGLUYPADGOBI-UHFFFAOYSA-N
MW317.18 g/mol
LogP4.20
Rot. Bonds4

About [4-(bromomethyl)phenyl] 3-phenylprop-2-enoate

[4-(bromomethyl)phenyl] 3-phenylprop-2-enoate (PubChem CID 67745574) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is [4-(bromomethyl)phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-(bromomethyl)phenyl] 3-phenylprop-2-enoate
PubChem CID67745574
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Name[4-(bromomethyl)phenyl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccc(CBr)cc1
InChIInChI=1S/C16H13BrO2/c17-12-14-6-9-15(10-7-14)19-16(18)11-8-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyVVPGLUYPADGOBI-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

ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
[4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate
CID 8802475
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
[2-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 72974963
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
[4-(3-phenylprop-2-enoylamino)phenyl] 3-phenylprop-2-enoate
CID 1234500
(4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate
CID 922289

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [4-(bromomethyl)phenyl] 3-phenylprop-2-enoate (CID 67745574) is [4-(bromomethyl)phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [4-(bromomethyl)phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [4-(bromomethyl)phenyl] 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)Oc1ccc(CBr)cc1.
What is the InChIKey of [4-(bromomethyl)phenyl] 3-phenylprop-2-enoate?
The InChIKey is VVPGLUYPADGOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO2/c17-12-14-6-9-15(10-7-14)19-16(18)11-8-13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of [4-(bromomethyl)phenyl] 3-phenylprop-2-enoate?
[4-(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 [4-(bromomethyl)phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 67745574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).