4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide

C25H20N2O8 — CID 142727294

IUPAC4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide
SMILESCOc1cc2oc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc(=O)c2c(OC)c1OC
InChIInChI=1S/C25H20N2O8/c1-32-21-13-20-22(24(34-3)23(21)33-2)18(28)12-19(35-20)14-4-8-16(9-5-14)26-25(29)15-6-10-17(11-7-15)27(30)31/h4-13H,1-3H3,(H,26,29)
InChIKeyJAHHEMMLRUIDPY-UHFFFAOYSA-N
MW476.44 g/mol
LogP4.65
Rot. Bonds7

About 4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide

4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide (PubChem CID 142727294) has the molecular formula C25H20N2O8 and a molecular weight of 476.44 g/mol. Its IUPAC name is 4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide
PubChem CID142727294
Molecular FormulaC25H20N2O8
Molecular Weight476.44 g/mol
Exact Mass476.12
IUPAC Name4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide
SMILESCOc1cc2oc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc(=O)c2c(OC)c1OC
InChIInChI=1S/C25H20N2O8/c1-32-21-13-20-22(24(34-3)23(21)33-2)18(28)12-19(35-20)14-4-8-16(9-5-14)26-25(29)15-6-10-17(11-7-15)27(30)31/h4-13H,1-3H3,(H,26,29)
InChIKeyJAHHEMMLRUIDPY-UHFFFAOYSA-N
XLogP4.65
TPSA130.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide?
The IUPAC name of 4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide (CID 142727294) is 4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide?
The canonical SMILES for 4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide is COc1cc2oc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc(=O)c2c(OC)c1OC.
What is the InChIKey of 4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide?
The InChIKey is JAHHEMMLRUIDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O8/c1-32-21-13-20-22(24(34-3)23(21)33-2)18(28)12-19(35-20)14-4-8-16(9-5-14)26-25(29)15-6-10-17(11-7-15)27(30)31/h4-13H,1-3H3,(H,26,29).
What are the key properties of 4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide?
4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide has a molecular weight of 476.44 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide is sourced from PubChem (CID 142727294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).