3-phenylprop-2-enyl 3-bromobenzoate

C16H13BrO2 — CID 4616313

IUPAC3-phenylprop-2-enyl 3-bromobenzoate
SMILESO=C(OCC=Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H13BrO2/c17-15-10-4-9-14(12-15)16(18)19-11-5-8-13-6-2-1-3-7-13/h1-10,12H,11H2
InChIKeyKMANMVXNSJWTBO-UHFFFAOYSA-N
MW317.18 g/mol
LogP4.32
Rot. Bonds4

About 3-phenylprop-2-enyl 3-bromobenzoate

3-phenylprop-2-enyl 3-bromobenzoate (PubChem CID 4616313) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is 3-phenylprop-2-enyl 3-bromobenzoate.

Molecular Properties

Compound Name3-phenylprop-2-enyl 3-bromobenzoate
PubChem CID4616313
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Name3-phenylprop-2-enyl 3-bromobenzoate
SMILESO=C(OCC=Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H13BrO2/c17-15-10-4-9-14(12-15)16(18)19-11-5-8-13-6-2-1-3-7-13/h1-10,12H,11H2
InChIKeyKMANMVXNSJWTBO-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenylprop-2-enyl 3-hydroxybenzoate
CID 71953563
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
[(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204640
3-phenylprop-2-enyl 4-formylbenzoate
CID 163212040
[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
CID 5372534
[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate
CID 8012668
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
[(Z)-3-phenylprop-2-enyl] 6-oxo-1H-pyridine-3-carboxylate
CID 94144590
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
[(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate
CID 9364237
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
[(E)-4-bromobut-2-enyl] benzoate
CID 14236878

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enyl 3-bromobenzoate?
The IUPAC name of 3-phenylprop-2-enyl 3-bromobenzoate (CID 4616313) is 3-phenylprop-2-enyl 3-bromobenzoate.
What is the SMILES notation for 3-phenylprop-2-enyl 3-bromobenzoate?
The canonical SMILES for 3-phenylprop-2-enyl 3-bromobenzoate is O=C(OCC=Cc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 3-phenylprop-2-enyl 3-bromobenzoate?
The InChIKey is KMANMVXNSJWTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO2/c17-15-10-4-9-14(12-15)16(18)19-11-5-8-13-6-2-1-3-7-13/h1-10,12H,11H2.
What are the key properties of 3-phenylprop-2-enyl 3-bromobenzoate?
3-phenylprop-2-enyl 3-bromobenzoate has a molecular weight of 317.18 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enyl 3-bromobenzoate is sourced from PubChem (CID 4616313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).