ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate

C13H11ClO4 — CID 154715605

IUPACethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate
SMILESCCOC(=O)c1c(CCl)oc2ccccc2c1=O
InChIInChI=1S/C13H11ClO4/c1-2-17-13(16)11-10(7-14)18-9-6-4-3-5-8(9)12(11)15/h3-6H,2,7H2,1H3
InChIKeyHUHMGAYADUPVKC-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.71
Rot. Bonds3

About ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate

ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate (PubChem CID 154715605) has the molecular formula C13H11ClO4 and a molecular weight of 266.68 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate
PubChem CID154715605
Molecular FormulaC13H11ClO4
Molecular Weight266.68 g/mol
Exact Mass266.03
IUPAC Nameethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate
SMILESCCOC(=O)c1c(CCl)oc2ccccc2c1=O
InChIInChI=1S/C13H11ClO4/c1-2-17-13(16)11-10(7-14)18-9-6-4-3-5-8(9)12(11)15/h3-6H,2,7H2,1H3
InChIKeyHUHMGAYADUPVKC-UHFFFAOYSA-N
XLogP2.71
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-methylphenyl)-4-oxochromene-3-carboxylate
CID 154714903
ethyl 2-chloro-1-benzofuran-3-carboxylate
CID 151284906
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
ethyl 2-ethyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134868020
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate
CID 16742342
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024
ethyl 1-methyl-3-oxo-[1]benzofuro[3,2-f]chromene-2-carboxylate
CID 11594938
ethyl 2-ethyl-7-methyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134867711
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-methyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134867655
ethyl 4-(dimethylamino)benzoate;xanthen-9-one
CID 67481902

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate?
The IUPAC name of ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate (CID 154715605) is ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate is CCOC(=O)c1c(CCl)oc2ccccc2c1=O.
What is the InChIKey of ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate?
The InChIKey is HUHMGAYADUPVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO4/c1-2-17-13(16)11-10(7-14)18-9-6-4-3-5-8(9)12(11)15/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate?
ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate has a molecular weight of 266.68 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate is sourced from PubChem (CID 154715605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).