(4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate

C23H20FNO5 — CID 24981811

IUPAC(4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCc1cc(=O)oc2cc(OC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)ccc12
InChIInChI=1S/C23H20FNO5/c1-14-12-21(26)30-20-13-18(6-7-19(14)20)29-23(28)16-8-10-25(11-9-16)22(27)15-2-4-17(24)5-3-15/h2-7,12-13,16H,8-11H2,1H3
InChIKeyLLEGEFQITDTZDH-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.70
Rot. Bonds3

About (4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate

(4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate (PubChem CID 24981811) has the molecular formula C23H20FNO5 and a molecular weight of 409.41 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate
PubChem CID24981811
Molecular FormulaC23H20FNO5
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Name(4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCc1cc(=O)oc2cc(OC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)ccc12
InChIInChI=1S/C23H20FNO5/c1-14-12-21(26)30-20-13-18(6-7-19(14)20)29-23(28)16-8-10-25(11-9-16)22(27)15-2-4-17(24)5-3-15/h2-7,12-13,16H,8-11H2,1H3
InChIKeyLLEGEFQITDTZDH-UHFFFAOYSA-N
XLogP3.70
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate (CID 24981811) is (4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate is Cc1cc(=O)oc2cc(OC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is LLEGEFQITDTZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO5/c1-14-12-21(26)30-20-13-18(6-7-19(14)20)29-23(28)16-8-10-25(11-9-16)22(27)15-2-4-17(24)5-3-15/h2-7,12-13,16H,8-11H2,1H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
(4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 409.41 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 24981811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).