6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one

C19H6Cl4O5 — CID 12002419

IUPAC6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one
SMILESO=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C19H6Cl4O5/c20-9-1-7-3-11(18(25)27-16(7)13(22)5-9)15(24)12-4-8-2-10(21)6-14(23)17(8)28-19(12)26/h1-6H
InChIKeyODVPDBHGTSHGMJ-UHFFFAOYSA-N
MW456.06 g/mol
LogP5.74
Rot. Bonds2

About 6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one

6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one (PubChem CID 12002419) has the molecular formula C19H6Cl4O5 and a molecular weight of 456.06 g/mol. Its IUPAC name is 6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one.

Molecular Properties

Compound Name6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one
PubChem CID12002419
Molecular FormulaC19H6Cl4O5
Molecular Weight456.06 g/mol
Exact Mass453.90
IUPAC Name6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one
SMILESO=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C19H6Cl4O5/c20-9-1-7-3-11(18(25)27-16(7)13(22)5-9)15(24)12-4-8-2-10(21)6-14(23)17(8)28-19(12)26/h1-6H
InChIKeyODVPDBHGTSHGMJ-UHFFFAOYSA-N
XLogP5.74
TPSA77.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.06
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one?
The IUPAC name of 6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one (CID 12002419) is 6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one.
What is the SMILES notation for 6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one?
The canonical SMILES for 6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one is O=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)c1cc2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of 6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one?
The InChIKey is ODVPDBHGTSHGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H6Cl4O5/c20-9-1-7-3-11(18(25)27-16(7)13(22)5-9)15(24)12-4-8-2-10(21)6-14(23)17(8)28-19(12)26/h1-6H.
What are the key properties of 6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one?
6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one has a molecular weight of 456.06 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one is sourced from PubChem (CID 12002419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).