methyl (Z)-4-(4-bromophenyl)but-2-enoate

C11H11BrO2 — CID 118947159

IUPACmethyl (Z)-4-(4-bromophenyl)but-2-enoate
SMILESCOC(=O)/C=C\Cc1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-14-11(13)4-2-3-9-5-7-10(12)8-6-9/h2,4-8H,3H2,1H3/b4-2-
InChIKeyLZDORSASXFCZEY-RQOWECAXSA-N
MW255.11 g/mol
LogP2.72
Rot. Bonds3

About methyl (Z)-4-(4-bromophenyl)but-2-enoate

methyl (Z)-4-(4-bromophenyl)but-2-enoate (PubChem CID 118947159) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is methyl (Z)-4-(4-bromophenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(4-bromophenyl)but-2-enoate
PubChem CID118947159
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Namemethyl (Z)-4-(4-bromophenyl)but-2-enoate
SMILESCOC(=O)/C=C\Cc1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-14-11(13)4-2-3-9-5-7-10(12)8-6-9/h2,4-8H,3H2,1H3/b4-2-
InChIKeyLZDORSASXFCZEY-RQOWECAXSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.72
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

methyl (E)-4-naphthalen-2-ylbut-2-enoate
CID 59030798
methyl (Z)-3-(4-bromoanilino)prop-2-enoate
CID 72735694
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
(Z)-5-(4-bromophenyl)pent-3-enoic acid
CID 117267985
methyl (2E,4Z)-5-(4-bromophenyl)penta-2,4-dienoate
CID 92525134
methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
[3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate
CID 71698903
methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate
CID 106435991
(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate
CID 164965179
4-(4-bromophenyl)but-2-en-1-ol
CID 175247472
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(4-bromophenyl)but-2-enoate?
The IUPAC name of methyl (Z)-4-(4-bromophenyl)but-2-enoate (CID 118947159) is methyl (Z)-4-(4-bromophenyl)but-2-enoate.
What is the SMILES notation for methyl (Z)-4-(4-bromophenyl)but-2-enoate?
The canonical SMILES for methyl (Z)-4-(4-bromophenyl)but-2-enoate is COC(=O)/C=C\Cc1ccc(Br)cc1.
What is the InChIKey of methyl (Z)-4-(4-bromophenyl)but-2-enoate?
The InChIKey is LZDORSASXFCZEY-RQOWECAXSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-14-11(13)4-2-3-9-5-7-10(12)8-6-9/h2,4-8H,3H2,1H3/b4-2-.
What are the key properties of methyl (Z)-4-(4-bromophenyl)but-2-enoate?
methyl (Z)-4-(4-bromophenyl)but-2-enoate has a molecular weight of 255.11 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(4-bromophenyl)but-2-enoate is sourced from PubChem (CID 118947159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).