methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate

C13H13BrO3 — CID 16664755

IUPACmethyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate
SMILESCOC(=O)/C(=C/c1ccc(Br)cc1)CC(C)=O
InChIInChI=1S/C13H13BrO3/c1-9(15)7-11(13(16)17-2)8-10-3-5-12(14)6-4-10/h3-6,8H,7H2,1-2H3/b11-8+
InChIKeyINVQWXCIUAWFPD-DHZHZOJOSA-N
MW297.15 g/mol
LogP2.98
Rot. Bonds4

About methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate

methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate (PubChem CID 16664755) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate
PubChem CID16664755
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Namemethyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate
SMILESCOC(=O)/C(=C/c1ccc(Br)cc1)CC(C)=O
InChIInChI=1S/C13H13BrO3/c1-9(15)7-11(13(16)17-2)8-10-3-5-12(14)6-4-10/h3-6,8H,7H2,1-2H3/b11-8+
InChIKeyINVQWXCIUAWFPD-DHZHZOJOSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate
CID 42611572
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate
CID 19926846
methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate
CID 71567048
4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one
CID 67010643
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
CID 102281008
methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate
CID 42598287
methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate
CID 15526246
methyl (Z)-2-(bromomethyl)-3-(3-bromophenyl)prop-2-enoate
CID 11624149
methyl (E)-3-(4-chlorophenyl)-2-[[(E)-3-(4-chlorophenyl)-2-methoxycarbonylprop-2-enoxy]methyl]prop-2-enoate
CID 24874490

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate?
The IUPAC name of methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate (CID 16664755) is methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate.
What is the SMILES notation for methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate?
The canonical SMILES for methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate is COC(=O)/C(=C/c1ccc(Br)cc1)CC(C)=O.
What is the InChIKey of methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate?
The InChIKey is INVQWXCIUAWFPD-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-9(15)7-11(13(16)17-2)8-10-3-5-12(14)6-4-10/h3-6,8H,7H2,1-2H3/b11-8+.
What are the key properties of methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate?
methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate has a molecular weight of 297.15 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate is sourced from PubChem (CID 16664755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).