6,8-dichloro-N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide

C36H33Cl3N2O4 — CID 58917656

About 6,8-dichloro-N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide

6,8-dichloro-N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide (PubChem CID 58917656) has the molecular formula C36H33Cl3N2O4 and a molecular weight of 664.03 g/mol. Its IUPAC name is 6,8-dichloro-N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: 6,8-dichloro-N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide
• PubChem CID: 58917656
• Molecular Formula: C36H33Cl3N2O4
• Molecular Weight: 664.03 g/mol
• Exact Mass: 662.15
• IUPAC Name: 6,8-dichloro-N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide
• SMILES: O=C(N[C@@H](C=C1CCC(c2ccccc2CN2CCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(Cl)cc(Cl)c2o1
• InChI: InChI=1S/C36H33Cl3N2O4/c37-26-13-9-23(10-14-26)17-28(40-36(44)33-20-32(42)30-18-27(38)19-31(39)35(30)45-33)16-22-7-11-24(12-8-22)29-5-2-1-4-25(29)21-41-15-3-6-34(41)43/h1-2,4-5,9-10,13-14,16,18-20,24,28H,3,6-8,11-12,15,17,21H2,(H,40,44)/b22-16-/t24?,28-/m0/s1
• InChIKey: NERLPKGWVDNDKU-LFYDXCMWSA-N
• XLogP: 8.50
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.03
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide?

The IUPAC name of 6,8-dichloro-N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide (CID 58917656) is 6,8-dichloro-N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for 6,8-dichloro-N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide?

The canonical SMILES for 6,8-dichloro-N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide is O=C(N[C@@H](C=C1CCC(c2ccccc2CN2CCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(Cl)cc(Cl)c2o1.

What is the InChIKey of 6,8-dichloro-N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide?

The InChIKey is NERLPKGWVDNDKU-LFYDXCMWSA-N. The full InChI is InChI=1S/C36H33Cl3N2O4/c37-26-13-9-23(10-14-26)17-28(40-36(44)33-20-32(42)30-18-27(38)19-31(39)35(30)45-33)16-22-7-11-24(12-8-22)29-5-2-1-4-25(29)21-41-15-3-6-34(41)43/h1-2,4-5,9-10,13-14,16,18-20,24,28H,3,6-8,11-12,15,17,21H2,(H,40,44)/b22-16-/t24?,28-/m0/s1.

What are the key properties of 6,8-dichloro-N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide?

6,8-dichloro-N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide has a molecular weight of 664.03 g/mol, XLogP of 8.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dichloro-N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58917656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).