(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate

C25H12Cl2O6 — CID 21001638

IUPAC(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate
SMILESO=C(Oc1c(-c2ccccc2)oc2c(Cl)cc(Cl)cc2c1=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C25H12Cl2O6/c26-15-11-16-20(28)23(21(13-6-2-1-3-7-13)32-22(16)18(27)12-15)33-25(30)17-10-14-8-4-5-9-19(14)31-24(17)29/h1-12H
InChIKeyJJPHADMKGQGZBB-UHFFFAOYSA-N
MW479.27 g/mol
LogP6.09
Rot. Bonds3

About (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate

(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate (PubChem CID 21001638) has the molecular formula C25H12Cl2O6 and a molecular weight of 479.27 g/mol. Its IUPAC name is (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate
PubChem CID21001638
Molecular FormulaC25H12Cl2O6
Molecular Weight479.27 g/mol
Exact Mass478.00
IUPAC Name(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate
SMILESO=C(Oc1c(-c2ccccc2)oc2c(Cl)cc(Cl)cc2c1=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C25H12Cl2O6/c26-15-11-16-20(28)23(21(13-6-2-1-3-7-13)32-22(16)18(27)12-15)33-25(30)17-10-14-8-4-5-9-19(14)31-24(17)29/h1-12H
InChIKeyJJPHADMKGQGZBB-UHFFFAOYSA-N
XLogP6.09
TPSA86.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.27
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetic acid
CID 7747825
[6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-oxochromene-3-carboxylate
CID 21001559
(2R)-2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxypropanoic acid
CID 7747832
N-(2-chlorophenyl)-2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetamide
CID 21001674
(4-oxo-3-phenylchromen-7-yl) 2-oxochromene-3-carboxylate
CID 992388
ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate
CID 21001647
(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate
CID 21001629
(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate
CID 7747780
2-oxochromene-3-carboxylic acid
CID 161011590
methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate
CID 21001683
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate
CID 894703

Frequently Asked Questions

What is the IUPAC name of (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate?
The IUPAC name of (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate (CID 21001638) is (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate.
What is the SMILES notation for (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate?
The canonical SMILES for (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate is O=C(Oc1c(-c2ccccc2)oc2c(Cl)cc(Cl)cc2c1=O)c1cc2ccccc2oc1=O.
What is the InChIKey of (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate?
The InChIKey is JJPHADMKGQGZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12Cl2O6/c26-15-11-16-20(28)23(21(13-6-2-1-3-7-13)32-22(16)18(27)12-15)33-25(30)17-10-14-8-4-5-9-19(14)31-24(17)29/h1-12H.
What are the key properties of (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate?
(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate has a molecular weight of 479.27 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate is sourced from PubChem (CID 21001638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).