5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde

C21H23ClN2O4 — CID 90427809

IUPAC5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde
SMILESCOCCOc1cc(C=O)c(OCC2=C(c3cccnc3Cl)CCCC2)cn1
InChIInChI=1S/C21H23ClN2O4/c1-26-9-10-27-20-11-16(13-25)19(12-24-20)28-14-15-5-2-3-6-17(15)18-7-4-8-23-21(18)22/h4,7-8,11-13H,2-3,5-6,9-10,14H2,1H3
InChIKeyDVDYTKRANRACFH-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.37
Rot. Bonds9

About 5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde

5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde (PubChem CID 90427809) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde
PubChem CID90427809
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde
SMILESCOCCOc1cc(C=O)c(OCC2=C(c3cccnc3Cl)CCCC2)cn1
InChIInChI=1S/C21H23ClN2O4/c1-26-9-10-27-20-11-16(13-25)19(12-24-20)28-14-15-5-2-3-6-17(15)18-7-4-8-23-21(18)22/h4,7-8,11-13H,2-3,5-6,9-10,14H2,1H3
InChIKeyDVDYTKRANRACFH-UHFFFAOYSA-N
XLogP4.37
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(2-chlorophenyl)cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde
CID 90427296
5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde
CID 90434078
3-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-5-hydroxypyridine-4-carbaldehyde
CID 90434143
2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde
CID 90426954
2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
CID 90428189
2-(2-methoxyethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
CID 71622318
2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
CID 118867840
5-[(2-bromo-3-pyridinyl)methoxy]-2-methoxypyridine-4-carbaldehyde
CID 71621759
2-methoxy-5-[(2-phenyl-3-pyridinyl)methoxy]pyridine-4-carbaldehyde
CID 85472987
5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde
CID 86303718
2-[[2-(2-chlorophenyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde
CID 90426956
2-methoxy-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]pyridine
CID 90428129

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde?
The IUPAC name of 5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde (CID 90427809) is 5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde.
What is the SMILES notation for 5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde?
The canonical SMILES for 5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde is COCCOc1cc(C=O)c(OCC2=C(c3cccnc3Cl)CCCC2)cn1.
What is the InChIKey of 5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde?
The InChIKey is DVDYTKRANRACFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-26-9-10-27-20-11-16(13-25)19(12-24-20)28-14-15-5-2-3-6-17(15)18-7-4-8-23-21(18)22/h4,7-8,11-13H,2-3,5-6,9-10,14H2,1H3.
What are the key properties of 5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde?
5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde has a molecular weight of 402.88 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde is sourced from PubChem (CID 90427809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).