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

C17H22ClNO3 — CID 118867760

IUPAC3-chloro-5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
SMILESCCC(C)(O)C1=C(COc2cncc(Cl)c2C=O)CCCC1
InChIInChI=1S/C17H22ClNO3/c1-3-17(2,21)14-7-5-4-6-12(14)11-22-16-9-19-8-15(18)13(16)10-20/h8-10,21H,3-7,11H2,1-2H3
InChIKeyZNTSVPXJSUWQRO-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.96
Rot. Bonds6

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

3-chloro-5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (PubChem CID 118867760) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is 3-chloro-5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
PubChem CID118867760
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name3-chloro-5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
SMILESCCC(C)(O)C1=C(COc2cncc(Cl)c2C=O)CCCC1
InChIInChI=1S/C17H22ClNO3/c1-3-17(2,21)14-7-5-4-6-12(14)11-22-16-9-19-8-15(18)13(16)10-20/h8-10,21H,3-7,11H2,1-2H3
InChIKeyZNTSVPXJSUWQRO-UHFFFAOYSA-N
XLogP3.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 3-chloro-5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (CID 118867760) is 3-chloro-5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is CCC(C)(O)C1=C(COc2cncc(Cl)c2C=O)CCCC1.
What is the InChIKey of 3-chloro-5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is ZNTSVPXJSUWQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-3-17(2,21)14-7-5-4-6-12(14)11-22-16-9-19-8-15(18)13(16)10-20/h8-10,21H,3-7,11H2,1-2H3.
What are the key properties of 3-chloro-5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
3-chloro-5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 323.82 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 118867760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).