prop-2-enyl 4-(4-bromophenyl)benzoate

C16H13BrO2 — CID 67763944

IUPACprop-2-enyl 4-(4-bromophenyl)benzoate
SMILESC=CCOC(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrO2/c1-2-11-19-16(18)14-5-3-12(4-6-14)13-7-9-15(17)10-8-13/h2-10H,1,11H2
InChIKeySBALDTGBWBYFGL-UHFFFAOYSA-N
MW317.18 g/mol
LogP4.46
Rot. Bonds4

About prop-2-enyl 4-(4-bromophenyl)benzoate

prop-2-enyl 4-(4-bromophenyl)benzoate (PubChem CID 67763944) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is prop-2-enyl 4-(4-bromophenyl)benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-(4-bromophenyl)benzoate
PubChem CID67763944
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Nameprop-2-enyl 4-(4-bromophenyl)benzoate
SMILESC=CCOC(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrO2/c1-2-11-19-16(18)14-5-3-12(4-6-14)13-7-9-15(17)10-8-13/h2-10H,1,11H2
InChIKeySBALDTGBWBYFGL-UHFFFAOYSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
propyl 4-(4-bromophenyl)benzoate
CID 54182451
but-3-enoyl 4-bromobenzoate
CID 102305115
prop-2-enyl 4-(aminomethoxy)benzoate
CID 156663143
formic acid;prop-2-enyl benzoate
CID 174813743
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
prop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate
CID 91686722
1-(4-bromophenyl)-2-prop-2-enoxyethanone
CID 62030798
[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 18275085
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136682974

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(4-bromophenyl)benzoate?
The IUPAC name of prop-2-enyl 4-(4-bromophenyl)benzoate (CID 67763944) is prop-2-enyl 4-(4-bromophenyl)benzoate.
What is the SMILES notation for prop-2-enyl 4-(4-bromophenyl)benzoate?
The canonical SMILES for prop-2-enyl 4-(4-bromophenyl)benzoate is C=CCOC(=O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of prop-2-enyl 4-(4-bromophenyl)benzoate?
The InChIKey is SBALDTGBWBYFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO2/c1-2-11-19-16(18)14-5-3-12(4-6-14)13-7-9-15(17)10-8-13/h2-10H,1,11H2.
What are the key properties of prop-2-enyl 4-(4-bromophenyl)benzoate?
prop-2-enyl 4-(4-bromophenyl)benzoate has a molecular weight of 317.18 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(4-bromophenyl)benzoate is sourced from PubChem (CID 67763944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).