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

C24H15Cl2NO6 — CID 21001730

IUPAC6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one
SMILESCc1ccc(-c2oc3c(Cl)cc(Cl)cc3c(=O)c2OCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H15Cl2NO6/c1-13-5-7-14(8-6-13)22-24(21(29)18-10-16(25)11-19(26)23(18)33-22)32-12-20(28)15-3-2-4-17(9-15)27(30)31/h2-11H,12H2,1H3
InChIKeyXGGYZVREQCZXDS-UHFFFAOYSA-N
MW484.29 g/mol
LogP6.25
Rot. Bonds6

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

6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one (PubChem CID 21001730) has the molecular formula C24H15Cl2NO6 and a molecular weight of 484.29 g/mol. Its IUPAC name is 6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one.

Molecular Properties

Compound Name6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one
PubChem CID21001730
Molecular FormulaC24H15Cl2NO6
Molecular Weight484.29 g/mol
Exact Mass483.03
IUPAC Name6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one
SMILESCc1ccc(-c2oc3c(Cl)cc(Cl)cc3c(=O)c2OCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H15Cl2NO6/c1-13-5-7-14(8-6-13)22-24(21(29)18-10-16(25)11-19(26)23(18)33-22)32-12-20(28)15-3-2-4-17(9-15)27(30)31/h2-11H,12H2,1H3
InChIKeyXGGYZVREQCZXDS-UHFFFAOYSA-N
XLogP6.25
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.29
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one
CID 1409433
6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one
CID 21000303
2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetic acid
CID 7747825
2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone
CID 60699162
methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate
CID 21001683
6,8-dichloro-3-[(3-methylphenyl)methoxy]-2-phenylchromen-4-one
CID 7747823
N-(2-chlorophenyl)-2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetamide
CID 21001674
ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate
CID 21001647
2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone
CID 18184732
6,8-dichloro-2-(4-methylphenyl)-3-(2-morpholin-4-ylethoxy)chromen-4-one
CID 21001713
(2R)-2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxypropanoic acid
CID 7747832
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]-6,8-dimethyl-2-(4-methylphenyl)chromen-4-one
CID 1409351

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one?
The IUPAC name of 6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one (CID 21001730) is 6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one.
What is the SMILES notation for 6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one?
The canonical SMILES for 6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one is Cc1ccc(-c2oc3c(Cl)cc(Cl)cc3c(=O)c2OCC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one?
The InChIKey is XGGYZVREQCZXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2NO6/c1-13-5-7-14(8-6-13)22-24(21(29)18-10-16(25)11-19(26)23(18)33-22)32-12-20(28)15-3-2-4-17(9-15)27(30)31/h2-11H,12H2,1H3.
What are the key properties of 6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one?
6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one has a molecular weight of 484.29 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one is sourced from PubChem (CID 21001730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).