dimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate

C13H12BrClO4 — CID 21314587

IUPACdimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(CBr)c(Cl)c1)C(=O)OC
InChIInChI=1S/C13H12BrClO4/c1-18-12(16)10(13(17)19-2)5-8-3-4-9(7-14)11(15)6-8/h3-6H,7H2,1-2H3
InChIKeyHZVHBSZUWNARFL-UHFFFAOYSA-N
MW347.59 g/mol
LogP2.96
Rot. Bonds4

About dimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate

dimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate (PubChem CID 21314587) has the molecular formula C13H12BrClO4 and a molecular weight of 347.59 g/mol. Its IUPAC name is dimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate
PubChem CID21314587
Molecular FormulaC13H12BrClO4
Molecular Weight347.59 g/mol
Exact Mass345.96
IUPAC Namedimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(CBr)c(Cl)c1)C(=O)OC
InChIInChI=1S/C13H12BrClO4/c1-18-12(16)10(13(17)19-2)5-8-3-4-9(7-14)11(15)6-8/h3-6H,7H2,1-2H3
InChIKeyHZVHBSZUWNARFL-UHFFFAOYSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.59
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate
CID 1362230
2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 126069972
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate
CID 138963152
methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate
CID 101398974
methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate
CID 18401861
dimethyl 2-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]propanedioate
CID 126056672
methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate
CID 24808600
methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate
CID 171018787
dimethyl 2-(pyridin-4-ylmethylidene)propanedioate
CID 12057009
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl 2-[(3-methoxyphenyl)methylidene]-3-oxobutanoate
CID 54100081

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate (CID 21314587) is dimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate is COC(=O)C(=Cc1ccc(CBr)c(Cl)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate?
The InChIKey is HZVHBSZUWNARFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClO4/c1-18-12(16)10(13(17)19-2)5-8-3-4-9(7-14)11(15)6-8/h3-6H,7H2,1-2H3.
What are the key properties of dimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate?
dimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate has a molecular weight of 347.59 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate is sourced from PubChem (CID 21314587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).