(2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone

C22H13Cl2NO4 — CID 68692023

IUPAC(2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone
SMILESCc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C22H13Cl2NO4/c1-12-17-7-5-14(13-3-2-4-16(9-13)25(27)28)10-20(17)29-22(12)21(26)18-8-6-15(23)11-19(18)24/h2-11H,1H3
InChIKeyVOBVRUUIWFIXSR-UHFFFAOYSA-N
MW426.26 g/mol
LogP6.85
Rot. Bonds4

About (2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone

(2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone (PubChem CID 68692023) has the molecular formula C22H13Cl2NO4 and a molecular weight of 426.26 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone
PubChem CID68692023
Molecular FormulaC22H13Cl2NO4
Molecular Weight426.26 g/mol
Exact Mass425.02
IUPAC Name(2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone
SMILESCc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C22H13Cl2NO4/c1-12-17-7-5-14(13-3-2-4-16(9-13)25(27)28)10-20(17)29-22(12)21(26)18-8-6-15(23)11-19(18)24/h2-11H,1H3
InChIKeyVOBVRUUIWFIXSR-UHFFFAOYSA-N
XLogP6.85
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.26
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone (CID 68692023) is (2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone is Cc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc([N+](=O)[O-])c3)ccc12.
What is the InChIKey of (2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone?
The InChIKey is VOBVRUUIWFIXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2NO4/c1-12-17-7-5-14(13-3-2-4-16(9-13)25(27)28)10-20(17)29-22(12)21(26)18-8-6-15(23)11-19(18)24/h2-11H,1H3.
What are the key properties of (2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone?
(2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone has a molecular weight of 426.26 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 68692023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).