methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate

C15H17BrO3 — CID 19926846

IUPACmethyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate
SMILESCCCCC(=O)/C(=C\c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C15H17BrO3/c1-3-4-5-14(17)13(15(18)19-2)10-11-6-8-12(16)9-7-11/h6-10H,3-5H2,1-2H3/b13-10+
InChIKeyZEZZTITUFJGFGZ-JLHYYAGUSA-N
MW325.20 g/mol
LogP3.76
Rot. Bonds6

About methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate

methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate (PubChem CID 19926846) has the molecular formula C15H17BrO3 and a molecular weight of 325.20 g/mol. Its IUPAC name is methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate
PubChem CID19926846
Molecular FormulaC15H17BrO3
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Namemethyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate
SMILESCCCCC(=O)/C(=C\c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C15H17BrO3/c1-3-4-5-14(17)13(15(18)19-2)10-11-6-8-12(16)9-7-11/h6-10H,3-5H2,1-2H3/b13-10+
InChIKeyZEZZTITUFJGFGZ-JLHYYAGUSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene
CID 87701938
methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate
CID 16664755
methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate
CID 15924232
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate
CID 42611572
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
CID 102281008
methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate
CID 71567048
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate
CID 46184019
dipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate
CID 160756345

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate?
The IUPAC name of methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate (CID 19926846) is methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate.
What is the SMILES notation for methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate?
The canonical SMILES for methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate is CCCCC(=O)/C(=C\c1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate?
The InChIKey is ZEZZTITUFJGFGZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H17BrO3/c1-3-4-5-14(17)13(15(18)19-2)10-11-6-8-12(16)9-7-11/h6-10H,3-5H2,1-2H3/b13-10+.
What are the key properties of methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate?
methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate has a molecular weight of 325.20 g/mol, XLogP of 3.76, 6 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]-3-oxoheptanoate is sourced from PubChem (CID 19926846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).