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

C38H32Cl2FN6O7P — CID 170290629

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

N-[2-[2-[[4-[[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 170290629) has the molecular formula C38H32Cl2FN6O7P and a molecular weight of 805.59 g/mol. Its IUPAC name is N-[2-[2-[[4-[[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[[4-[[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• PubChem CID: 170290629
• Molecular Formula: C38H32Cl2FN6O7P
• Molecular Weight: 805.59 g/mol
• Exact Mass: 804.14
• IUPAC Name: N-[2-[2-[[4-[[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]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)c1ccc(COc2ccc(Cl)cc2C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
• InChI: InChI=1S/C38H32Cl2FN6O7P/c1-45(37(51)32-18-38(41,55)21-46(32)34(48)19-43-35(49)27-14-15-42-30-5-3-2-4-26(27)30)24-9-6-22(7-10-24)20-54-33-13-8-23(39)16-28(33)36(50)44-31-12-11-25(47(52)53)17-29(31)40/h2-17,32H,18-21,55H2,1H3,(H,43,49)(H,44,50)
• InChIKey: IMMZGDVTMMHULY-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 164.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.59
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-[[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The IUPAC name of N-[2-[2-[[4-[[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 170290629) is N-[2-[2-[[4-[[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

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

The canonical SMILES for N-[2-[2-[[4-[[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]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)c1ccc(COc2ccc(Cl)cc2C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1.

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

The InChIKey is IMMZGDVTMMHULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32Cl2FN6O7P/c1-45(37(51)32-18-38(41,55)21-46(32)34(48)19-43-35(49)27-14-15-42-30-5-3-2-4-26(27)30)24-9-6-22(7-10-24)20-54-33-13-8-23(39)16-28(33)36(50)44-31-12-11-25(47(52)53)17-29(31)40/h2-17,32H,18-21,55H2,1H3,(H,43,49)(H,44,50).

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

N-[2-[2-[[4-[[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 805.59 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[4-[[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 170290629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).