6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one

C25H20ClNO4S — CID 43034128

IUPAC6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one
SMILESO=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)N1CCCC1c1cccs1
InChIInChI=1S/C25H20ClNO4S/c26-19-12-18-17(16-6-2-1-3-7-16)13-25(29)31-21(18)14-22(19)30-15-24(28)27-10-4-8-20(27)23-9-5-11-32-23/h1-3,5-7,9,11-14,20H,4,8,10,15H2
InChIKeyQTKUJOYNFMNZLK-UHFFFAOYSA-N
MW465.96 g/mol
LogP5.92
Rot. Bonds5

About 6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one

6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one (PubChem CID 43034128) has the molecular formula C25H20ClNO4S and a molecular weight of 465.96 g/mol. Its IUPAC name is 6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one
PubChem CID43034128
Molecular FormulaC25H20ClNO4S
Molecular Weight465.96 g/mol
Exact Mass465.08
IUPAC Name6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one
SMILESO=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)N1CCCC1c1cccs1
InChIInChI=1S/C25H20ClNO4S/c26-19-12-18-17(16-6-2-1-3-7-16)13-25(29)31-21(18)14-22(19)30-15-24(28)27-10-4-8-20(27)23-9-5-11-32-23/h1-3,5-7,9,11-14,20H,4,8,10,15H2
InChIKeyQTKUJOYNFMNZLK-UHFFFAOYSA-N
XLogP5.92
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylphenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 84870635
(3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid
CID 41087669
2-(2-aminophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 61027407
2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43075476
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-(2-chlorophenoxy)acetate
CID 55371401
tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988856
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4911631
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(4-piperidin-1-ylphenyl)acetamide
CID 2185652
(2S)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrrolidine-2-carboxamide
CID 39377528
2-[[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]thiophene-3-carboxamide
CID 24523373
methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate
CID 46548091
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(3-cyanothiophen-2-yl)acetamide
CID 24523378

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one?
The IUPAC name of 6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one (CID 43034128) is 6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one?
The canonical SMILES for 6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one is O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)N1CCCC1c1cccs1.
What is the InChIKey of 6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one?
The InChIKey is QTKUJOYNFMNZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO4S/c26-19-12-18-17(16-6-2-1-3-7-16)13-25(29)31-21(18)14-22(19)30-15-24(28)27-10-4-8-20(27)23-9-5-11-32-23/h1-3,5-7,9,11-14,20H,4,8,10,15H2.
What are the key properties of 6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one?
6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one has a molecular weight of 465.96 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one is sourced from PubChem (CID 43034128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).