8-chloro-2-(5-fluoro-2-methoxyphenyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde

C27H16Cl3FN2O3 — CID 157458640

IUPAC8-chloro-2-(5-fluoro-2-methoxyphenyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde
SMILESCOc1ccc(F)cc1-c1nc2c(Cl)cccc2cc1C=O.O=Cc1cc2cccc(Cl)c2nc1Cl
InChIInChI=1S/C17H11ClFNO2.C10H5Cl2NO/c1-22-15-6-5-12(19)8-13(15)16-11(9-21)7-10-3-2-4-14(18)17(10)20-16;11-8-3-1-2-6-4-7(5-14)10(12)13-9(6)8/h2-9H,1H3;1-5H
InChIKeyBTQVDQWVBHLXPU-UHFFFAOYSA-N
MW541.79 g/mol
LogP7.87
Rot. Bonds4

About 8-chloro-2-(5-fluoro-2-methoxyphenyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde

8-chloro-2-(5-fluoro-2-methoxyphenyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde (PubChem CID 157458640) has the molecular formula C27H16Cl3FN2O3 and a molecular weight of 541.79 g/mol. Its IUPAC name is 8-chloro-2-(5-fluoro-2-methoxyphenyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde.

Molecular Properties

Compound Name8-chloro-2-(5-fluoro-2-methoxyphenyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde
PubChem CID157458640
Molecular FormulaC27H16Cl3FN2O3
Molecular Weight541.79 g/mol
Exact Mass540.02
IUPAC Name8-chloro-2-(5-fluoro-2-methoxyphenyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde
SMILESCOc1ccc(F)cc1-c1nc2c(Cl)cccc2cc1C=O.O=Cc1cc2cccc(Cl)c2nc1Cl
InChIInChI=1S/C17H11ClFNO2.C10H5Cl2NO/c1-22-15-6-5-12(19)8-13(15)16-11(9-21)7-10-3-2-4-14(18)17(10)20-16;11-8-3-1-2-6-4-7(5-14)10(12)13-9(6)8/h2-9H,1H3;1-5H
InChIKeyBTQVDQWVBHLXPU-UHFFFAOYSA-N
XLogP7.87
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.79
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(5-fluoro-2-methoxyphenyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde?
The IUPAC name of 8-chloro-2-(5-fluoro-2-methoxyphenyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde (CID 157458640) is 8-chloro-2-(5-fluoro-2-methoxyphenyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde.
What is the SMILES notation for 8-chloro-2-(5-fluoro-2-methoxyphenyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde?
The canonical SMILES for 8-chloro-2-(5-fluoro-2-methoxyphenyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde is COc1ccc(F)cc1-c1nc2c(Cl)cccc2cc1C=O.O=Cc1cc2cccc(Cl)c2nc1Cl.
What is the InChIKey of 8-chloro-2-(5-fluoro-2-methoxyphenyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde?
The InChIKey is BTQVDQWVBHLXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO2.C10H5Cl2NO/c1-22-15-6-5-12(19)8-13(15)16-11(9-21)7-10-3-2-4-14(18)17(10)20-16;11-8-3-1-2-6-4-7(5-14)10(12)13-9(6)8/h2-9H,1H3;1-5H.
What are the key properties of 8-chloro-2-(5-fluoro-2-methoxyphenyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde?
8-chloro-2-(5-fluoro-2-methoxyphenyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde has a molecular weight of 541.79 g/mol, XLogP of 7.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(5-fluoro-2-methoxyphenyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde is sourced from PubChem (CID 157458640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).