benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate

C17H15BrO2 — CID 174954080

IUPACbenzyl 3-(4-bromophenyl)-2-methylprop-2-enoate
SMILESCC(=Cc1ccc(Br)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H15BrO2/c1-13(11-14-7-9-16(18)10-8-14)17(19)20-12-15-5-3-2-4-6-15/h2-11H,12H2,1H3
InChIKeyQFHSMSLUVHUYRO-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.60
Rot. Bonds4

About benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate

benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate (PubChem CID 174954080) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namebenzyl 3-(4-bromophenyl)-2-methylprop-2-enoate
PubChem CID174954080
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Namebenzyl 3-(4-bromophenyl)-2-methylprop-2-enoate
SMILESCC(=Cc1ccc(Br)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H15BrO2/c1-13(11-14-7-9-16(18)10-8-14)17(19)20-12-15-5-3-2-4-6-15/h2-11H,12H2,1H3
InChIKeyQFHSMSLUVHUYRO-UHFFFAOYSA-N
XLogP4.60
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 ≤ 54.60
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

(E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid
CID 10447264
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 54385899
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
benzyl 3-ethoxy-2-methylprop-2-enoate
CID 70625989
dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
CID 166766307
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
benzyl 4-bromobenzoate
CID 603177
(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
CID 6916903
benzyl (E)-2-(2-aminophenyl)-3-phenylprop-2-enoate
CID 135022192
2-hydroxypropyl 2-methyl-3-phenylprop-2-enoate
CID 175381325

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate?
The IUPAC name of benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate (CID 174954080) is benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate.
What is the SMILES notation for benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate?
The canonical SMILES for benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate is CC(=Cc1ccc(Br)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate?
The InChIKey is QFHSMSLUVHUYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-13(11-14-7-9-16(18)10-8-14)17(19)20-12-15-5-3-2-4-6-15/h2-11H,12H2,1H3.
What are the key properties of benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate?
benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate has a molecular weight of 331.21 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 174954080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).