[4-(4-bromobenzoyl)phenyl] prop-2-enoate

C16H11BrO3 — CID 67394017

IUPAC[4-(4-bromobenzoyl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H11BrO3/c1-2-15(18)20-14-9-5-12(6-10-14)16(19)11-3-7-13(17)8-4-11/h2-10H,1H2
InChIKeyMHLIDJQUZNNASU-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.77
Rot. Bonds4

About [4-(4-bromobenzoyl)phenyl] prop-2-enoate

[4-(4-bromobenzoyl)phenyl] prop-2-enoate (PubChem CID 67394017) has the molecular formula C16H11BrO3 and a molecular weight of 331.17 g/mol. Its IUPAC name is [4-(4-bromobenzoyl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(4-bromobenzoyl)phenyl] prop-2-enoate
PubChem CID67394017
Molecular FormulaC16H11BrO3
Molecular Weight331.17 g/mol
Exact Mass329.99
IUPAC Name[4-(4-bromobenzoyl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H11BrO3/c1-2-15(18)20-14-9-5-12(6-10-14)16(19)11-3-7-13(17)8-4-11/h2-10H,1H2
InChIKeyMHLIDJQUZNNASU-UHFFFAOYSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-benzoylphenoxy)carbonyloxyphenyl] prop-2-enoate
CID 151151993
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
(4-bromophenyl) 4-ethenylbenzoate
CID 102322748
(4-propanoylphenyl) prop-2-enoate
CID 86070287
(4-bromophenyl)-(4-phenoxyphenyl)methanone
CID 139928353
(4-bromophenyl)-(4-prop-1-enoxyphenyl)methanone
CID 150566365
[4-[4-(4-prop-2-enoyloxyphenyl)sulfanylphenyl]sulfanylphenyl] prop-2-enoate
CID 59739086
[4-[bis(4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 90224723
2-(4-bromophenoxy)ethyl prop-2-enoate
CID 141115524
[4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate
CID 72521598
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromobenzoyl)phenyl] prop-2-enoate?
The IUPAC name of [4-(4-bromobenzoyl)phenyl] prop-2-enoate (CID 67394017) is [4-(4-bromobenzoyl)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(4-bromobenzoyl)phenyl] prop-2-enoate?
The canonical SMILES for [4-(4-bromobenzoyl)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-(4-bromobenzoyl)phenyl] prop-2-enoate?
The InChIKey is MHLIDJQUZNNASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO3/c1-2-15(18)20-14-9-5-12(6-10-14)16(19)11-3-7-13(17)8-4-11/h2-10H,1H2.
What are the key properties of [4-(4-bromobenzoyl)phenyl] prop-2-enoate?
[4-(4-bromobenzoyl)phenyl] prop-2-enoate has a molecular weight of 331.17 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromobenzoyl)phenyl] prop-2-enoate is sourced from PubChem (CID 67394017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).