N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide

C27H23N3O7 — CID 2984352

About N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 2984352) has the molecular formula C27H23N3O7 and a molecular weight of 501.50 g/mol. Its IUPAC name is N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
• PubChem CID: 2984352
• Molecular Formula: C27H23N3O7
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.15
• IUPAC Name: N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
• SMILES: COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1-c1cc2ccccc2oc1=O
• InChI: InChI=1S/C27H23N3O7/c1-35-25-15-18(6-8-20(25)21-14-17-4-2-3-5-24(17)37-27(21)32)28-26(31)22-16-19(30(33)34)7-9-23(22)29-10-12-36-13-11-29/h2-9,14-16H,10-13H2,1H3,(H,28,31)
• InChIKey: NJLVRCGQGBGKRG-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 124.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?

The IUPAC name of N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 2984352) is N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide.

What is the SMILES notation for N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?

The canonical SMILES for N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide is COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1-c1cc2ccccc2oc1=O.

What is the InChIKey of N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?

The InChIKey is NJLVRCGQGBGKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O7/c1-35-25-15-18(6-8-20(25)21-14-17-4-2-3-5-24(17)37-27(21)32)28-26(31)22-16-19(30(33)34)7-9-23(22)29-10-12-36-13-11-29/h2-9,14-16H,10-13H2,1H3,(H,28,31).

What are the key properties of N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?

N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 501.50 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 2984352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).