(2,5-dichlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate

C17H9Cl3O4 — CID 11567163

IUPAC(2,5-dichlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
SMILESO=C(Oc1cc(Cl)ccc1Cl)c1cc2cc(CCl)ccc2oc1=O
InChIInChI=1S/C17H9Cl3O4/c18-8-9-1-4-14-10(5-9)6-12(16(21)23-14)17(22)24-15-7-11(19)2-3-13(15)20/h1-7H,8H2
InChIKeyOZKMBTRSTVYGMK-UHFFFAOYSA-N
MW383.61 g/mol
LogP5.06
Rot. Bonds3

About (2,5-dichlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate

(2,5-dichlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate (PubChem CID 11567163) has the molecular formula C17H9Cl3O4 and a molecular weight of 383.61 g/mol. Its IUPAC name is (2,5-dichlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2,5-dichlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
PubChem CID11567163
Molecular FormulaC17H9Cl3O4
Molecular Weight383.61 g/mol
Exact Mass381.96
IUPAC Name(2,5-dichlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
SMILESO=C(Oc1cc(Cl)ccc1Cl)c1cc2cc(CCl)ccc2oc1=O
InChIInChI=1S/C17H9Cl3O4/c18-8-9-1-4-14-10(5-9)6-12(16(21)23-14)17(22)24-15-7-11(19)2-3-13(15)20/h1-7H,8H2
InChIKeyOZKMBTRSTVYGMK-UHFFFAOYSA-N
XLogP5.06
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.61
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of (2,5-dichlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate (CID 11567163) is (2,5-dichlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2,5-dichlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for (2,5-dichlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate is O=C(Oc1cc(Cl)ccc1Cl)c1cc2cc(CCl)ccc2oc1=O.
What is the InChIKey of (2,5-dichlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate?
The InChIKey is OZKMBTRSTVYGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3O4/c18-8-9-1-4-14-10(5-9)6-12(16(21)23-14)17(22)24-15-7-11(19)2-3-13(15)20/h1-7H,8H2.
What are the key properties of (2,5-dichlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate?
(2,5-dichlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate has a molecular weight of 383.61 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 11567163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).