(5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate

C23H38ClNO3 — CID 14049594

IUPAC(5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1cc(=O)[nH]cc1Cl
InChIInChI=1S/C23H38ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)28-21-18-22(26)25-19-20(21)24/h18-19H,2-17H2,1H3,(H,25,26)
InChIKeyCYRTZKREDVIXCF-UHFFFAOYSA-N
MW412.01 g/mol
LogP7.20
Rot. Bonds17

About (5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate

(5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate (PubChem CID 14049594) has the molecular formula C23H38ClNO3 and a molecular weight of 412.01 g/mol. Its IUPAC name is (5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate.

Molecular Properties

Compound Name(5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate
PubChem CID14049594
Molecular FormulaC23H38ClNO3
Molecular Weight412.01 g/mol
Exact Mass411.25
IUPAC Name(5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1cc(=O)[nH]cc1Cl
InChIInChI=1S/C23H38ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)28-21-18-22(26)25-19-20(21)24/h18-19H,2-17H2,1H3,(H,25,26)
InChIKeyCYRTZKREDVIXCF-UHFFFAOYSA-N
XLogP7.20
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.01
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4,5-trichlorophenyl) nonanoate
CID 14658233
(4,6-dichloro-1H-indol-3-yl) octanoate
CID 66912401
1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
CID 91713643
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(6-hexanoyloxy-1H-indol-5-yl) hexanoate
CID 19890464
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate?
The IUPAC name of (5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate (CID 14049594) is (5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate.
What is the SMILES notation for (5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate?
The canonical SMILES for (5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1cc(=O)[nH]cc1Cl.
What is the InChIKey of (5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate?
The InChIKey is CYRTZKREDVIXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)28-21-18-22(26)25-19-20(21)24/h18-19H,2-17H2,1H3,(H,25,26).
What are the key properties of (5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate?
(5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate has a molecular weight of 412.01 g/mol, XLogP of 7.20, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate is sourced from PubChem (CID 14049594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).