4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone

C24H30Cl2N4O4 — CID 165070873

IUPAC4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone
SMILESC=C(OCC)c1cc(Cl)cc(N2CCOCC2)n1.CC(=O)c1cc(Cl)cc(N2CCOCC2)n1
InChIInChI=1S/C13H17ClN2O2.C11H13ClN2O2/c1-3-18-10(2)12-8-11(14)9-13(15-12)16-4-6-17-7-5-16;1-8(15)10-6-9(12)7-11(13-10)14-2-4-16-5-3-14/h8-9H,2-7H2,1H3;6-7H,2-5H2,1H3
InChIKeySSPAOLKPUOYBQQ-UHFFFAOYSA-N
MW509.43 g/mol
LogP4.35
Rot. Bonds6

About 4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone

4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone (PubChem CID 165070873) has the molecular formula C24H30Cl2N4O4 and a molecular weight of 509.43 g/mol. Its IUPAC name is 4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone
PubChem CID165070873
Molecular FormulaC24H30Cl2N4O4
Molecular Weight509.43 g/mol
Exact Mass508.16
IUPAC Name4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone
SMILESC=C(OCC)c1cc(Cl)cc(N2CCOCC2)n1.CC(=O)c1cc(Cl)cc(N2CCOCC2)n1
InChIInChI=1S/C13H17ClN2O2.C11H13ClN2O2/c1-3-18-10(2)12-8-11(14)9-13(15-12)16-4-6-17-7-5-16;1-8(15)10-6-9(12)7-11(13-10)14-2-4-16-5-3-14/h8-9H,2-7H2,1H3;6-7H,2-5H2,1H3
InChIKeySSPAOLKPUOYBQQ-UHFFFAOYSA-N
XLogP4.35
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone?
The IUPAC name of 4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone (CID 165070873) is 4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone.
What is the SMILES notation for 4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone?
The canonical SMILES for 4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone is C=C(OCC)c1cc(Cl)cc(N2CCOCC2)n1.CC(=O)c1cc(Cl)cc(N2CCOCC2)n1.
What is the InChIKey of 4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone?
The InChIKey is SSPAOLKPUOYBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2.C11H13ClN2O2/c1-3-18-10(2)12-8-11(14)9-13(15-12)16-4-6-17-7-5-16;1-8(15)10-6-9(12)7-11(13-10)14-2-4-16-5-3-14/h8-9H,2-7H2,1H3;6-7H,2-5H2,1H3.
What are the key properties of 4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone?
4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone has a molecular weight of 509.43 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone is sourced from PubChem (CID 165070873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).