(3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate

C24H19NO4 — CID 175518737

IUPAC(3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate
SMILESO=C1C=C(OC(=O)c2ccc(Oc3ccccc3)nc2)CC(c2ccccc2)C1
InChIInChI=1S/C24H19NO4/c26-20-13-19(17-7-3-1-4-8-17)14-22(15-20)29-24(27)18-11-12-23(25-16-18)28-21-9-5-2-6-10-21/h1-12,15-16,19H,13-14H2
InChIKeyNKYNQXQFEQVILW-UHFFFAOYSA-N
MW385.42 g/mol
LogP5.06
Rot. Bonds5

About (3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate

(3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate (PubChem CID 175518737) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is (3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate.

Molecular Properties

Compound Name(3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate
PubChem CID175518737
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name(3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate
SMILESO=C1C=C(OC(=O)c2ccc(Oc3ccccc3)nc2)CC(c2ccccc2)C1
InChIInChI=1S/C24H19NO4/c26-20-13-19(17-7-3-1-4-8-17)14-22(15-20)29-24(27)18-11-12-23(25-16-18)28-21-9-5-2-6-10-21/h1-12,15-16,19H,13-14H2
InChIKeyNKYNQXQFEQVILW-UHFFFAOYSA-N
XLogP5.06
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.42
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Pyridinecarboxylic acid, 2-phenoxy-, methyl ester
CID 215890
5H-chromeno(2,3-b)pyridin-5-one
CID 659312
6-(4-((Phenethylamino)methyl)phenoxy)nicotinamide
CID 44434058
Nicotinic acid, 3-methylphenyl ester
CID 532681
4-Methoxyphenyl nicotinate
CID 532682
4-Methylphenyl pyridine-3-carboxylate
CID 735961
Phenyl 3-pyridinecarboxylate
CID 77018
6-(4-(2-(Benzylamino)ethyl)phenoxy)nicotinamide
CID 44434057
6-(4-(3-(Benzylamino)propyl)phenoxy)nicotinamide
CID 44434946
6-(4-((Benzylamino)methyl)phenoxy)nicotinamide
CID 44434949
Phenyl 2-phenoxynicotinate
CID 2797686
2-Methylphenyl nicotinate
CID 829373

Frequently Asked Questions

What is the IUPAC name of (3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate?
The IUPAC name of (3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate (CID 175518737) is (3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate.
What is the SMILES notation for (3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate?
The canonical SMILES for (3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate is O=C1C=C(OC(=O)c2ccc(Oc3ccccc3)nc2)CC(c2ccccc2)C1.
What is the InChIKey of (3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate?
The InChIKey is NKYNQXQFEQVILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c26-20-13-19(17-7-3-1-4-8-17)14-22(15-20)29-24(27)18-11-12-23(25-16-18)28-21-9-5-2-6-10-21/h1-12,15-16,19H,13-14H2.
What are the key properties of (3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate?
(3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate is sourced from PubChem (CID 175518737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).