6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one

C13H13Cl3O2 — CID 14098166

IUPAC6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(c(Cl)c1Cl)C(=O)C(CCCCl)C2
InChIInChI=1S/C13H13Cl3O2/c1-18-9-6-8-5-7(3-2-4-14)13(17)10(8)12(16)11(9)15/h6-7H,2-5H2,1H3
InChIKeyQBHIUAJKUGQWFJ-UHFFFAOYSA-N
MW307.60 g/mol
LogP4.38
Rot. Bonds4

About 6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one

6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one (PubChem CID 14098166) has the molecular formula C13H13Cl3O2 and a molecular weight of 307.60 g/mol. Its IUPAC name is 6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one
PubChem CID14098166
Molecular FormulaC13H13Cl3O2
Molecular Weight307.60 g/mol
Exact Mass306.00
IUPAC Name6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(c(Cl)c1Cl)C(=O)C(CCCCl)C2
InChIInChI=1S/C13H13Cl3O2/c1-18-9-6-8-5-7(3-2-4-14)13(17)10(8)12(16)11(9)15/h6-7H,2-5H2,1H3
InChIKeyQBHIUAJKUGQWFJ-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.60
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-dichloro-5-methoxy-2-(2-methylpropyl)-2,3-dihydroinden-1-one
CID 20520767
(2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one
CID 129404652
(2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one
CID 86318563
2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate
CID 14098155
ethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate
CID 54410330
2-butyl-7-chloro-5-fluoro-2,3-dihydroinden-1-one
CID 22173354
3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid
CID 14128308
7-chloro-6-methoxy-2-methyl-2,3-dihydroinden-1-one
CID 22173315
3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine
CID 68972528
2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 10902071
2-[(dimethylamino)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 22755555
7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 21483888

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one?
The IUPAC name of 6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one (CID 14098166) is 6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one is COc1cc2c(c(Cl)c1Cl)C(=O)C(CCCCl)C2.
What is the InChIKey of 6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one?
The InChIKey is QBHIUAJKUGQWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3O2/c1-18-9-6-8-5-7(3-2-4-14)13(17)10(8)12(16)11(9)15/h6-7H,2-5H2,1H3.
What are the key properties of 6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one?
6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one has a molecular weight of 307.60 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 14098166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).