[4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate

C17H15BrO2 — CID 140797428

IUPAC[4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrO2/c1-12(2)17(19)20-11-13-3-5-14(6-4-13)15-7-9-16(18)10-8-15/h3-10H,1,11H2,2H3
InChIKeyBSZOPVSGOLXOJN-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.74
Rot. Bonds4

About [4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate

[4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 140797428) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is [4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate
PubChem CID140797428
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name[4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrO2/c1-12(2)17(19)20-11-13-3-5-14(6-4-13)15-7-9-16(18)10-8-15/h3-10H,1,11H2,2H3
InChIKeyBSZOPVSGOLXOJN-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 139921070
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59832811
[4-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
CID 139641232
[7-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 139921074
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate
CID 156621377
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 14047796
[4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 68642334
[3-[4-(hydroxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 134200555
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate (CID 140797428) is [4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is BSZOPVSGOLXOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-12(2)17(19)20-11-13-3-5-14(6-4-13)15-7-9-16(18)10-8-15/h3-10H,1,11H2,2H3.
What are the key properties of [4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate?
[4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 331.21 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 140797428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).