diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate

C15H17BrO5 — CID 59837570

IUPACdiethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cc(OC)ccc1Br)C(=O)OCC
InChIInChI=1S/C15H17BrO5/c1-4-20-14(17)12(15(18)21-5-2)9-10-8-11(19-3)6-7-13(10)16/h6-9H,4-5H2,1-3H3
InChIKeyWNGOSAJPFHDCNW-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.97
Rot. Bonds6

About diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate

diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate (PubChem CID 59837570) has the molecular formula C15H17BrO5 and a molecular weight of 357.20 g/mol. Its IUPAC name is diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate
PubChem CID59837570
Molecular FormulaC15H17BrO5
Molecular Weight357.20 g/mol
Exact Mass356.03
IUPAC Namediethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cc(OC)ccc1Br)C(=O)OCC
InChIInChI=1S/C15H17BrO5/c1-4-20-14(17)12(15(18)21-5-2)9-10-8-11(19-3)6-7-13(10)16/h6-9H,4-5H2,1-3H3
InChIKeyWNGOSAJPFHDCNW-UHFFFAOYSA-N
XLogP2.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 141488790
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
ethyl (E)-3-(2,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 10955965
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
diethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate
CID 70577906
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
(1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one
CID 85469362
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
CID 131855604
ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
CID 175399041

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate (CID 59837570) is diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate is CCOC(=O)C(=Cc1cc(OC)ccc1Br)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate?
The InChIKey is WNGOSAJPFHDCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO5/c1-4-20-14(17)12(15(18)21-5-2)9-10-8-11(19-3)6-7-13(10)16/h6-9H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate?
diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate has a molecular weight of 357.20 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate is sourced from PubChem (CID 59837570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).