tert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate

C23H28ClNO4 — CID 130182873

IUPACtert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate
SMILESCCCCC1CN(C(=O)OC(C)(C)C)Cc2c1oc(-c1ccc(Cl)cc1)cc2=O
InChIInChI=1S/C23H28ClNO4/c1-5-6-7-16-13-25(22(27)29-23(2,3)4)14-18-19(26)12-20(28-21(16)18)15-8-10-17(24)11-9-15/h8-12,16H,5-7,13-14H2,1-4H3
InChIKeyVHXCAANMHSZKTC-UHFFFAOYSA-N
MW417.93 g/mol
LogP5.98
Rot. Bonds4

About tert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate

tert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate (PubChem CID 130182873) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is tert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate
PubChem CID130182873
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Nametert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate
SMILESCCCCC1CN(C(=O)OC(C)(C)C)Cc2c1oc(-c1ccc(Cl)cc1)cc2=O
InChIInChI=1S/C23H28ClNO4/c1-5-6-7-16-13-25(22(27)29-23(2,3)4)14-18-19(26)12-20(28-21(16)18)15-8-10-17(24)11-9-15/h8-12,16H,5-7,13-14H2,1-4H3
InChIKeyVHXCAANMHSZKTC-UHFFFAOYSA-N
XLogP5.98
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate with MolForge

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Related Compounds

CID 177312301
CID 177312301
CID 14182270
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CID 14182271
CID 14182271
CID 59371348
CID 59371348
CID 69481035
CID 69481035
CID 130182784
CID 130182784
CID 130182979
CID 130182979
CID 145024773
CID 145024773
CID 145024993
CID 145024993
CID 10547775
CID 10547775
CID 10570878
CID 10570878
CID 10761362
CID 10761362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate (CID 130182873) is tert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate is CCCCC1CN(C(=O)OC(C)(C)C)Cc2c1oc(-c1ccc(Cl)cc1)cc2=O.
What is the InChIKey of tert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate?
The InChIKey is VHXCAANMHSZKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-5-6-7-16-13-25(22(27)29-23(2,3)4)14-18-19(26)12-20(28-21(16)18)15-8-10-17(24)11-9-15/h8-12,16H,5-7,13-14H2,1-4H3.
What are the key properties of tert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate?
tert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate has a molecular weight of 417.93 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-butyl-2-(4-chlorophenyl)-4-oxo-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate is sourced from PubChem (CID 130182873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).