6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one

C24H16ClNO6 — CID 21000303

IUPAC6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one
SMILESCc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H16ClNO6/c1-14-2-4-16(5-3-14)23-24(22(28)19-12-17(25)8-11-21(19)32-23)31-13-20(27)15-6-9-18(10-7-15)26(29)30/h2-12H,13H2,1H3
InChIKeyHSMAEHBGNUPSPB-UHFFFAOYSA-N
MW449.85 g/mol
LogP5.59
Rot. Bonds6

About 6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one

6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one (PubChem CID 21000303) has the molecular formula C24H16ClNO6 and a molecular weight of 449.85 g/mol. Its IUPAC name is 6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one.

Molecular Properties

Compound Name6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one
PubChem CID21000303
Molecular FormulaC24H16ClNO6
Molecular Weight449.85 g/mol
Exact Mass449.07
IUPAC Name6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one
SMILESCc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H16ClNO6/c1-14-2-4-16(5-3-14)23-24(22(28)19-12-17(25)8-11-21(19)32-23)31-13-20(27)15-6-9-18(10-7-15)26(29)30/h2-12H,13H2,1H3
InChIKeyHSMAEHBGNUPSPB-UHFFFAOYSA-N
XLogP5.59
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.85
LogP ≤ 55.59
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

6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one
CID 21001730
6-chloro-3-[(4-chlorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 7746678
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate
CID 20999475
6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one
CID 21001729
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(3-methylphenyl)acetamide
CID 21000454
6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one
CID 7746607
6-chloro-3-[(2-fluorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 7746679
[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4130616
N-(3,5-dichlorophenyl)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 20999510
2-methoxyethyl 2-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxyacetate
CID 7746637
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21000470
5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid
CID 21000428

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one?
The IUPAC name of 6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one (CID 21000303) is 6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one.
What is the SMILES notation for 6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one?
The canonical SMILES for 6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one is Cc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one?
The InChIKey is HSMAEHBGNUPSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClNO6/c1-14-2-4-16(5-3-14)23-24(22(28)19-12-17(25)8-11-21(19)32-23)31-13-20(27)15-6-9-18(10-7-15)26(29)30/h2-12H,13H2,1H3.
What are the key properties of 6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one?
6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one has a molecular weight of 449.85 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one is sourced from PubChem (CID 21000303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).