2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide

C29H25ClN2O4 — CID 58523019

About 2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide

2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide (PubChem CID 58523019) has the molecular formula C29H25ClN2O4 and a molecular weight of 500.98 g/mol. Its IUPAC name is 2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide
• PubChem CID: 58523019
• Molecular Formula: C29H25ClN2O4
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.15
• IUPAC Name: 2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide
• SMILES: O=C(NC(COCc1ccccc1)C(=O)Cc1ccc(Oc2ccccc2)cc1)c1cccnc1Cl
• InChI: InChI=1S/C29H25ClN2O4/c30-28-25(12-7-17-31-28)29(34)32-26(20-35-19-22-8-3-1-4-9-22)27(33)18-21-13-15-24(16-14-21)36-23-10-5-2-6-11-23/h1-17,26H,18-20H2,(H,32,34)
• InChIKey: NNWDORLPVLFELW-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide (CID 58523019) is 2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide is O=C(NC(COCc1ccccc1)C(=O)Cc1ccc(Oc2ccccc2)cc1)c1cccnc1Cl.

What is the InChIKey of 2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide?

The InChIKey is NNWDORLPVLFELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O4/c30-28-25(12-7-17-31-28)29(34)32-26(20-35-19-22-8-3-1-4-9-22)27(33)18-21-13-15-24(16-14-21)36-23-10-5-2-6-11-23/h1-17,26H,18-20H2,(H,32,34).

What are the key properties of 2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide?

2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide has a molecular weight of 500.98 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58523019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).