2-(4-chlorophenoxy)-6-methoxyquinoline-3-carbaldehyde

C17H12ClNO3 — CID 54769799

IUPAC2-(4-chlorophenoxy)-6-methoxyquinoline-3-carbaldehyde
SMILESCOc1ccc2nc(Oc3ccc(Cl)cc3)c(C=O)cc2c1
InChIInChI=1S/C17H12ClNO3/c1-21-15-6-7-16-11(9-15)8-12(10-20)17(19-16)22-14-4-2-13(18)3-5-14/h2-10H,1H3
InChIKeyHENBOSHFFBDRFD-UHFFFAOYSA-N
MW313.74 g/mol
LogP4.50
Rot. Bonds4

About 2-(4-chlorophenoxy)-6-methoxyquinoline-3-carbaldehyde

2-(4-chlorophenoxy)-6-methoxyquinoline-3-carbaldehyde (PubChem CID 54769799) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-6-methoxyquinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-6-methoxyquinoline-3-carbaldehyde
PubChem CID54769799
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name2-(4-chlorophenoxy)-6-methoxyquinoline-3-carbaldehyde
SMILESCOc1ccc2nc(Oc3ccc(Cl)cc3)c(C=O)cc2c1
InChIInChI=1S/C17H12ClNO3/c1-21-15-6-7-16-11(9-15)8-12(10-20)17(19-16)22-14-4-2-13(18)3-5-14/h2-10H,1H3
InChIKeyHENBOSHFFBDRFD-UHFFFAOYSA-N
XLogP4.50
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-6-methoxyquinoline-3-carbaldehyde?
The IUPAC name of 2-(4-chlorophenoxy)-6-methoxyquinoline-3-carbaldehyde (CID 54769799) is 2-(4-chlorophenoxy)-6-methoxyquinoline-3-carbaldehyde.
What is the SMILES notation for 2-(4-chlorophenoxy)-6-methoxyquinoline-3-carbaldehyde?
The canonical SMILES for 2-(4-chlorophenoxy)-6-methoxyquinoline-3-carbaldehyde is COc1ccc2nc(Oc3ccc(Cl)cc3)c(C=O)cc2c1.
What is the InChIKey of 2-(4-chlorophenoxy)-6-methoxyquinoline-3-carbaldehyde?
The InChIKey is HENBOSHFFBDRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-21-15-6-7-16-11(9-15)8-12(10-20)17(19-16)22-14-4-2-13(18)3-5-14/h2-10H,1H3.
What are the key properties of 2-(4-chlorophenoxy)-6-methoxyquinoline-3-carbaldehyde?
2-(4-chlorophenoxy)-6-methoxyquinoline-3-carbaldehyde has a molecular weight of 313.74 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-6-methoxyquinoline-3-carbaldehyde is sourced from PubChem (CID 54769799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).