6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one

C25H18Cl2O5 — CID 21001729

IUPAC6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one
SMILESCOc1ccc(C(=O)COc2c(-c3ccc(C)cc3)oc3c(Cl)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C25H18Cl2O5/c1-14-3-5-16(6-4-14)23-25(22(29)19-11-17(26)12-20(27)24(19)32-23)31-13-21(28)15-7-9-18(30-2)10-8-15/h3-12H,13H2,1-2H3
InChIKeyFEPLIIJOXCRTEV-UHFFFAOYSA-N
MW469.32 g/mol
LogP6.35
Rot. Bonds6

About 6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one

6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one (PubChem CID 21001729) has the molecular formula C25H18Cl2O5 and a molecular weight of 469.32 g/mol. Its IUPAC name is 6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one.

Molecular Properties

Compound Name6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one
PubChem CID21001729
Molecular FormulaC25H18Cl2O5
Molecular Weight469.32 g/mol
Exact Mass468.05
IUPAC Name6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one
SMILESCOc1ccc(C(=O)COc2c(-c3ccc(C)cc3)oc3c(Cl)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C25H18Cl2O5/c1-14-3-5-16(6-4-14)23-25(22(29)19-11-17(26)12-20(27)24(19)32-23)31-13-21(28)15-7-9-18(30-2)10-8-15/h3-12H,13H2,1-2H3
InChIKeyFEPLIIJOXCRTEV-UHFFFAOYSA-N
XLogP6.35
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one
CID 21001730
2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetic acid
CID 7747825
6,8-dichloro-3-[(3-chlorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 21001716
6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one
CID 21000303
2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one
CID 1409433
ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate
CID 21001647
6,8-dichloro-2-(4-methylphenyl)-3-(2-morpholin-4-ylethoxy)chromen-4-one
CID 21001713
(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate
CID 21001633
methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate
CID 21001683
N-(2-chlorophenyl)-2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetamide
CID 21001674
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]-6,8-dimethyl-2-(4-methylphenyl)chromen-4-one
CID 1409351
6,8-dichloro-3-[(3-methylphenyl)methoxy]-2-phenylchromen-4-one
CID 7747823

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one?
The IUPAC name of 6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one (CID 21001729) is 6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one.
What is the SMILES notation for 6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one?
The canonical SMILES for 6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one is COc1ccc(C(=O)COc2c(-c3ccc(C)cc3)oc3c(Cl)cc(Cl)cc3c2=O)cc1.
What is the InChIKey of 6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one?
The InChIKey is FEPLIIJOXCRTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2O5/c1-14-3-5-16(6-4-14)23-25(22(29)19-11-17(26)12-20(27)24(19)32-23)31-13-21(28)15-7-9-18(30-2)10-8-15/h3-12H,13H2,1-2H3.
What are the key properties of 6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one?
6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one has a molecular weight of 469.32 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one is sourced from PubChem (CID 21001729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).