N-[2-[2-[[2-[[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C38H31Cl2FIN6O7P — CID 170290303

About N-[2-[2-[[2-[[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

N-[2-[2-[[2-[[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 170290303) has the molecular formula C38H31Cl2FIN6O7P and a molecular weight of 931.48 g/mol. Its IUPAC name is N-[2-[2-[[2-[[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[[2-[[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• PubChem CID: 170290303
• Molecular Formula: C38H31Cl2FIN6O7P
• Molecular Weight: 931.48 g/mol
• Exact Mass: 930.04
• IUPAC Name: N-[2-[2-[[2-[[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• SMILES: CN(C(=O)C1CC(F)(P)CN1C(=O)CNC(=O)c1ccnc2ccccc12)c1ccccc1COc1ccc(Cl)cc1C(=O)N(I)c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C38H31Cl2FIN6O7P/c1-45(37(52)32-18-38(41,56)21-46(32)34(49)19-44-35(50)26-14-15-43-29-8-4-3-7-25(26)29)30-9-5-2-6-22(30)20-55-33-13-10-23(39)16-27(33)36(51)47(42)31-12-11-24(48(53)54)17-28(31)40/h2-17,32H,18-21,56H2,1H3,(H,44,50)
• InChIKey: XSRYSYRNIXNOND-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 155.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.48
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The IUPAC name of N-[2-[2-[[2-[[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 170290303) is N-[2-[2-[[2-[[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

What is the SMILES notation for N-[2-[2-[[2-[[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The canonical SMILES for N-[2-[2-[[2-[[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is CN(C(=O)C1CC(F)(P)CN1C(=O)CNC(=O)c1ccnc2ccccc12)c1ccccc1COc1ccc(Cl)cc1C(=O)N(I)c1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of N-[2-[2-[[2-[[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The InChIKey is XSRYSYRNIXNOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31Cl2FIN6O7P/c1-45(37(52)32-18-38(41,56)21-46(32)34(49)19-44-35(50)26-14-15-43-29-8-4-3-7-25(26)29)30-9-5-2-6-22(30)20-55-33-13-10-23(39)16-27(33)36(51)47(42)31-12-11-24(48(53)54)17-28(31)40/h2-17,32H,18-21,56H2,1H3,(H,44,50).

What are the key properties of N-[2-[2-[[2-[[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

N-[2-[2-[[2-[[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 931.48 g/mol, XLogP of 7.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[2-[[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 170290303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).