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

C19H17ClFNO2 — CID 90434227

IUPAC3-chloro-5-[[2-(2-fluorophenyl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
SMILESO=Cc1c(Cl)cncc1OCC1=C(c2ccccc2F)CCCC1
InChIInChI=1S/C19H17ClFNO2/c20-17-9-22-10-19(16(17)11-23)24-12-13-5-1-2-6-14(13)15-7-3-4-8-18(15)21/h3-4,7-11H,1-2,5-6,12H2
InChIKeyKSGYNIBARXCRLQ-UHFFFAOYSA-N
MW345.80 g/mol
LogP5.09
Rot. Bonds5

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

3-chloro-5-[[2-(2-fluorophenyl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (PubChem CID 90434227) has the molecular formula C19H17ClFNO2 and a molecular weight of 345.80 g/mol. Its IUPAC name is 3-chloro-5-[[2-(2-fluorophenyl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-[[2-(2-fluorophenyl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
PubChem CID90434227
Molecular FormulaC19H17ClFNO2
Molecular Weight345.80 g/mol
Exact Mass345.09
IUPAC Name3-chloro-5-[[2-(2-fluorophenyl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
SMILESO=Cc1c(Cl)cncc1OCC1=C(c2ccccc2F)CCCC1
InChIInChI=1S/C19H17ClFNO2/c20-17-9-22-10-19(16(17)11-23)24-12-13-5-1-2-6-14(13)15-7-3-4-8-18(15)21/h3-4,7-11H,1-2,5-6,12H2
InChIKeyKSGYNIBARXCRLQ-UHFFFAOYSA-N
XLogP5.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.80
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-(2-fluorophenyl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 3-chloro-5-[[2-(2-fluorophenyl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (CID 90434227) is 3-chloro-5-[[2-(2-fluorophenyl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-[[2-(2-fluorophenyl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-[[2-(2-fluorophenyl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is O=Cc1c(Cl)cncc1OCC1=C(c2ccccc2F)CCCC1.
What is the InChIKey of 3-chloro-5-[[2-(2-fluorophenyl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is KSGYNIBARXCRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO2/c20-17-9-22-10-19(16(17)11-23)24-12-13-5-1-2-6-14(13)15-7-3-4-8-18(15)21/h3-4,7-11H,1-2,5-6,12H2.
What are the key properties of 3-chloro-5-[[2-(2-fluorophenyl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
3-chloro-5-[[2-(2-fluorophenyl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 345.80 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-(2-fluorophenyl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 90434227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).