N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide

C28H23ClN2O6 — CID 19458932

About N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide (PubChem CID 19458932) has the molecular formula C28H23ClN2O6 and a molecular weight of 518.95 g/mol. Its IUPAC name is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide
• PubChem CID: 19458932
• Molecular Formula: C28H23ClN2O6
• Molecular Weight: 518.95 g/mol
• Exact Mass: 518.12
• IUPAC Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide
• SMILES: Cc1cc(Oc2cc(NC(=O)c3ccc(COc4ccc5c(c4)CCC5)o3)cc([N+](=O)[O-])c2)ccc1Cl
• InChI: InChI=1S/C28H23ClN2O6/c1-17-11-23(7-9-26(17)29)36-25-14-20(13-21(15-25)31(33)34)30-28(32)27-10-8-24(37-27)16-35-22-6-5-18-3-2-4-19(18)12-22/h5-15H,2-4,16H2,1H3,(H,30,32)
• InChIKey: LLZVVXLXAIACMB-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 103.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.95
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide?

The IUPAC name of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide (CID 19458932) is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide.

What is the SMILES notation for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide?

The canonical SMILES for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide is Cc1cc(Oc2cc(NC(=O)c3ccc(COc4ccc5c(c4)CCC5)o3)cc([N+](=O)[O-])c2)ccc1Cl.

What is the InChIKey of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide?

The InChIKey is LLZVVXLXAIACMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O6/c1-17-11-23(7-9-26(17)29)36-25-14-20(13-21(15-25)31(33)34)30-28(32)27-10-8-24(37-27)16-35-22-6-5-18-3-2-4-19(18)12-22/h5-15H,2-4,16H2,1H3,(H,30,32).

What are the key properties of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide?

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide has a molecular weight of 518.95 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide is sourced from PubChem (CID 19458932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).