N-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide

C27H20ClN3O7 — CID 25155511

IUPACN-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NN1C(=O)CC(Cl)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H20ClN3O7/c28-22-14-25(33)30(27(22)17-6-8-18(9-7-17)31(35)36)29-24(32)15-37-19-10-11-20-21(16-4-2-1-3-5-16)13-26(34)38-23(20)12-19/h1-13,22,27H,14-15H2,(H,29,32)
InChIKeyPMXYFGQXGNUGLR-UHFFFAOYSA-N
MW533.92 g/mol
LogP4.36
Rot. Bonds7

About N-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide

N-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide (PubChem CID 25155511) has the molecular formula C27H20ClN3O7 and a molecular weight of 533.92 g/mol. Its IUPAC name is N-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
PubChem CID25155511
Molecular FormulaC27H20ClN3O7
Molecular Weight533.92 g/mol
Exact Mass533.10
IUPAC NameN-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NN1C(=O)CC(Cl)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H20ClN3O7/c28-22-14-25(33)30(27(22)17-6-8-18(9-7-17)31(35)36)29-24(32)15-37-19-10-11-20-21(16-4-2-1-3-5-16)13-26(34)38-23(20)12-19/h1-13,22,27H,14-15H2,(H,29,32)
InChIKeyPMXYFGQXGNUGLR-UHFFFAOYSA-N
XLogP4.36
TPSA131.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.92
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The IUPAC name of N-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide (CID 25155511) is N-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The canonical SMILES for N-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide is O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NN1C(=O)CC(Cl)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The InChIKey is PMXYFGQXGNUGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O7/c28-22-14-25(33)30(27(22)17-6-8-18(9-7-17)31(35)36)29-24(32)15-37-19-10-11-20-21(16-4-2-1-3-5-16)13-26(34)38-23(20)12-19/h1-13,22,27H,14-15H2,(H,29,32).
What are the key properties of N-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
N-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide has a molecular weight of 533.92 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide is sourced from PubChem (CID 25155511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).