6-(3-chloropropoxy)-1,3-difluoro-10H-acridin-9-one

C16H12ClF2NO2 — CID 155539107

IUPAC6-(3-chloropropoxy)-1,3-difluoro-10H-acridin-9-one
SMILESO=c1c2ccc(OCCCCl)cc2[nH]c2cc(F)cc(F)c12
InChIInChI=1S/C16H12ClF2NO2/c17-4-1-5-22-10-2-3-11-13(8-10)20-14-7-9(18)6-12(19)15(14)16(11)21/h2-3,6-8H,1,4-5H2,(H,20,21)
InChIKeyXMDAEOKEWIZHTH-UHFFFAOYSA-N
MW323.73 g/mol
LogP3.97
Rot. Bonds4

About 6-(3-chloropropoxy)-1,3-difluoro-10H-acridin-9-one

6-(3-chloropropoxy)-1,3-difluoro-10H-acridin-9-one (PubChem CID 155539107) has the molecular formula C16H12ClF2NO2 and a molecular weight of 323.73 g/mol. Its IUPAC name is 6-(3-chloropropoxy)-1,3-difluoro-10H-acridin-9-one.

Molecular Properties

Compound Name6-(3-chloropropoxy)-1,3-difluoro-10H-acridin-9-one
PubChem CID155539107
Molecular FormulaC16H12ClF2NO2
Molecular Weight323.73 g/mol
Exact Mass323.05
IUPAC Name6-(3-chloropropoxy)-1,3-difluoro-10H-acridin-9-one
SMILESO=c1c2ccc(OCCCCl)cc2[nH]c2cc(F)cc(F)c12
InChIInChI=1S/C16H12ClF2NO2/c17-4-1-5-22-10-2-3-11-13(8-10)20-14-7-9(18)6-12(19)15(14)16(11)21/h2-3,6-8H,1,4-5H2,(H,20,21)
InChIKeyXMDAEOKEWIZHTH-UHFFFAOYSA-N
XLogP3.97
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropropoxy)-1,3-difluoro-10H-acridin-9-one?
The IUPAC name of 6-(3-chloropropoxy)-1,3-difluoro-10H-acridin-9-one (CID 155539107) is 6-(3-chloropropoxy)-1,3-difluoro-10H-acridin-9-one.
What is the SMILES notation for 6-(3-chloropropoxy)-1,3-difluoro-10H-acridin-9-one?
The canonical SMILES for 6-(3-chloropropoxy)-1,3-difluoro-10H-acridin-9-one is O=c1c2ccc(OCCCCl)cc2[nH]c2cc(F)cc(F)c12.
What is the InChIKey of 6-(3-chloropropoxy)-1,3-difluoro-10H-acridin-9-one?
The InChIKey is XMDAEOKEWIZHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NO2/c17-4-1-5-22-10-2-3-11-13(8-10)20-14-7-9(18)6-12(19)15(14)16(11)21/h2-3,6-8H,1,4-5H2,(H,20,21).
What are the key properties of 6-(3-chloropropoxy)-1,3-difluoro-10H-acridin-9-one?
6-(3-chloropropoxy)-1,3-difluoro-10H-acridin-9-one has a molecular weight of 323.73 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropoxy)-1,3-difluoro-10H-acridin-9-one is sourced from PubChem (CID 155539107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).