N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide

C27H23ClN2O6 — CID 19451014

About N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19451014) has the molecular formula C27H23ClN2O6 and a molecular weight of 506.94 g/mol. Its IUPAC name is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19451014
• Molecular Formula: C27H23ClN2O6
• Molecular Weight: 506.94 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1ccc(OCc2ccc(C(=O)Nc3cc(Oc4ccc(Cl)cc4C)cc([N+](=O)[O-])c3)o2)cc1C
• InChI: InChI=1S/C27H23ClN2O6/c1-16-4-6-22(11-17(16)2)34-15-23-7-9-26(35-23)27(31)29-20-12-21(30(32)33)14-24(13-20)36-25-8-5-19(28)10-18(25)3/h4-14H,15H2,1-3H3,(H,29,31)
• InChIKey: UDJRRQKRQLDKOB-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 103.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.94
LogP ≤ 5	7.39
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-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide (CID 19451014) is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide is Cc1ccc(OCc2ccc(C(=O)Nc3cc(Oc4ccc(Cl)cc4C)cc([N+](=O)[O-])c3)o2)cc1C.

What is the InChIKey of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide?

The InChIKey is UDJRRQKRQLDKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O6/c1-16-4-6-22(11-17(16)2)34-15-23-7-9-26(35-23)27(31)29-20-12-21(30(32)33)14-24(13-20)36-25-8-5-19(28)10-18(25)3/h4-14H,15H2,1-3H3,(H,29,31).

What are the key properties of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide?

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 506.94 g/mol, XLogP of 7.39, 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-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19451014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).