diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate

C17H15ClO6 — CID 15625837

IUPACdiethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1coc2ccc(Cl)cc2c1=O)C(=O)OCC
InChIInChI=1S/C17H15ClO6/c1-3-22-16(20)13(17(21)23-4-2)7-10-9-24-14-6-5-11(18)8-12(14)15(10)19/h5-9H,3-4H2,1-2H3
InChIKeyYPCYBRAJJLDDRA-UHFFFAOYSA-N
MW350.75 g/mol
LogP2.96
Rot. Bonds5

About diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate

diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate (PubChem CID 15625837) has the molecular formula C17H15ClO6 and a molecular weight of 350.75 g/mol. Its IUPAC name is diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate
PubChem CID15625837
Molecular FormulaC17H15ClO6
Molecular Weight350.75 g/mol
Exact Mass350.06
IUPAC Namediethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1coc2ccc(Cl)cc2c1=O)C(=O)OCC
InChIInChI=1S/C17H15ClO6/c1-3-22-16(20)13(17(21)23-4-2)7-10-9-24-14-6-5-11(18)8-12(14)15(10)19/h5-9H,3-4H2,1-2H3
InChIKeyYPCYBRAJJLDDRA-UHFFFAOYSA-N
XLogP2.96
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate
CID 3387838
[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea
CID 6887527
6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]chromen-4-one
CID 171110287
2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide
CID 4585020
4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide
CID 17385518
potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate
CID 159738810
ethyl 2-(6-chloro-1-benzofuran-3-yl)acetate
CID 12936152
6-chloro-3-(3-ethoxyphenyl)chromen-4-one
CID 24720651
ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate
CID 14812496
ethyl (E)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 124506565
ethyl (Z)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 11723335
N-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]pyridine-4-carboxamide
CID 6256828

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate (CID 15625837) is diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate is CCOC(=O)C(=Cc1coc2ccc(Cl)cc2c1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate?
The InChIKey is YPCYBRAJJLDDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO6/c1-3-22-16(20)13(17(21)23-4-2)7-10-9-24-14-6-5-11(18)8-12(14)15(10)19/h5-9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate?
diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate has a molecular weight of 350.75 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate is sourced from PubChem (CID 15625837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).