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

C29H27ClN2O6 — CID 19452574

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

5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19452574) has the molecular formula C29H27ClN2O6 and a molecular weight of 535.00 g/mol. Its IUPAC name is 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• PubChem CID: 19452574
• Molecular Formula: C29H27ClN2O6
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.16
• IUPAC Name: 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• SMILES: Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)o2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H27ClN2O6/c1-18-13-20(30)7-11-26(18)38-25-15-21(14-22(16-25)32(34)35)31-28(33)27-12-10-24(37-27)17-36-23-8-5-19(6-9-23)29(2,3)4/h5-16H,17H2,1-4H3,(H,31,33)
• InChIKey: YXJPEVCBSLRJEL-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 103.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	8.07
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 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19452574) is 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)o2)cc([N+](=O)[O-])c1.

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

The InChIKey is YXJPEVCBSLRJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O6/c1-18-13-20(30)7-11-26(18)38-25-15-21(14-22(16-25)32(34)35)31-28(33)27-12-10-24(37-27)17-36-23-8-5-19(6-9-23)29(2,3)4/h5-16H,17H2,1-4H3,(H,31,33).

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

5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 535.00 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19452574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).