6-phenylhexan-2-yl 2-oxopyridine-1-carboxylate

C18H21NO3 — CID 140619581

IUPAC6-phenylhexan-2-yl 2-oxopyridine-1-carboxylate
SMILESCC(CCCCc1ccccc1)OC(=O)n1ccccc1=O
InChIInChI=1S/C18H21NO3/c1-15(9-5-6-12-16-10-3-2-4-11-16)22-18(21)19-14-8-7-13-17(19)20/h2-4,7-8,10-11,13-15H,5-6,9,12H2,1H3
InChIKeyVXJJNIRZYMSTKD-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.63
Rot. Bonds6

About 6-phenylhexan-2-yl 2-oxopyridine-1-carboxylate

6-phenylhexan-2-yl 2-oxopyridine-1-carboxylate (PubChem CID 140619581) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 6-phenylhexan-2-yl 2-oxopyridine-1-carboxylate.

Molecular Properties

Compound Name6-phenylhexan-2-yl 2-oxopyridine-1-carboxylate
PubChem CID140619581
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name6-phenylhexan-2-yl 2-oxopyridine-1-carboxylate
SMILESCC(CCCCc1ccccc1)OC(=O)n1ccccc1=O
InChIInChI=1S/C18H21NO3/c1-15(9-5-6-12-16-10-3-2-4-11-16)22-18(21)19-14-8-7-13-17(19)20/h2-4,7-8,10-11,13-15H,5-6,9,12H2,1H3
InChIKeyVXJJNIRZYMSTKD-UHFFFAOYSA-N
XLogP3.63
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
4-phenylbutyl 2-oxopyridine-1-carboxylate
CID 131746474
6-(4-methoxyphenyl)hexan-2-yl benzoate
CID 175474709
9-phenylnonan-2-yl nitrite
CID 174666928
methyl 2-amino-6-phenylhexanoate
CID 76830671
8-phenyloctan-2-yl nitrite
CID 161142900
2-butan-2-yloxycarbonyl-7-phenylheptanoic acid
CID 70548779
7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate
CID 139657190
1-dimethoxyphosphanyl-3-methyl-8-phenyloctan-2-one
CID 129208043
3-methyl-6-phenylhexan-2-one
CID 59396975
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911

Frequently Asked Questions

What is the IUPAC name of 6-phenylhexan-2-yl 2-oxopyridine-1-carboxylate?
The IUPAC name of 6-phenylhexan-2-yl 2-oxopyridine-1-carboxylate (CID 140619581) is 6-phenylhexan-2-yl 2-oxopyridine-1-carboxylate.
What is the SMILES notation for 6-phenylhexan-2-yl 2-oxopyridine-1-carboxylate?
The canonical SMILES for 6-phenylhexan-2-yl 2-oxopyridine-1-carboxylate is CC(CCCCc1ccccc1)OC(=O)n1ccccc1=O.
What is the InChIKey of 6-phenylhexan-2-yl 2-oxopyridine-1-carboxylate?
The InChIKey is VXJJNIRZYMSTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-15(9-5-6-12-16-10-3-2-4-11-16)22-18(21)19-14-8-7-13-17(19)20/h2-4,7-8,10-11,13-15H,5-6,9,12H2,1H3.
What are the key properties of 6-phenylhexan-2-yl 2-oxopyridine-1-carboxylate?
6-phenylhexan-2-yl 2-oxopyridine-1-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylhexan-2-yl 2-oxopyridine-1-carboxylate is sourced from PubChem (CID 140619581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).