(3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid

C23H20ClNO6 — CID 41087669

IUPAC(3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)C1
InChIInChI=1S/C23H20ClNO6/c24-18-9-17-16(14-5-2-1-3-6-14)10-22(27)31-19(17)11-20(18)30-13-21(26)25-8-4-7-15(12-25)23(28)29/h1-3,5-6,9-11,15H,4,7-8,12-13H2,(H,28,29)/t15-/m1/s1
InChIKeyJFCAPVQCHRVKMT-OAHLLOKOSA-N
MW441.87 g/mol
LogP3.82
Rot. Bonds5

About (3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid

(3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid (PubChem CID 41087669) has the molecular formula C23H20ClNO6 and a molecular weight of 441.87 g/mol. Its IUPAC name is (3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid
PubChem CID41087669
Molecular FormulaC23H20ClNO6
Molecular Weight441.87 g/mol
Exact Mass441.10
IUPAC Name(3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)C1
InChIInChI=1S/C23H20ClNO6/c24-18-9-17-16(14-5-2-1-3-6-14)10-22(27)31-19(17)11-20(18)30-13-21(26)25-8-4-7-15(12-25)23(28)29/h1-3,5-6,9-11,15H,4,7-8,12-13H2,(H,28,29)/t15-/m1/s1
InChIKeyJFCAPVQCHRVKMT-OAHLLOKOSA-N
XLogP3.82
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid (CID 41087669) is (3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)C1.
What is the InChIKey of (3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid?
The InChIKey is JFCAPVQCHRVKMT-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20ClNO6/c24-18-9-17-16(14-5-2-1-3-6-14)10-22(27)31-19(17)11-20(18)30-13-21(26)25-8-4-7-15(12-25)23(28)29/h1-3,5-6,9-11,15H,4,7-8,12-13H2,(H,28,29)/t15-/m1/s1.
What are the key properties of (3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid?
(3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid has a molecular weight of 441.87 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 41087669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).