(2S)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one

C17H14Cl2O2 — CID 100931462

IUPAC(2S)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one
SMILESCOc1cc2c(c(Cl)c1Cl)C(=O)[C@](C)(c1ccccc1)C2
InChIInChI=1S/C17H14Cl2O2/c1-17(11-6-4-3-5-7-11)9-10-8-12(21-2)14(18)15(19)13(10)16(17)20/h3-8H,9H2,1-2H3/t17-/m0/s1
InChIKeyARIBNFLJQYPMIT-KRWDZBQOSA-N
MW321.20 g/mol
LogP4.70
Rot. Bonds2

About (2S)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one

(2S)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one (PubChem CID 100931462) has the molecular formula C17H14Cl2O2 and a molecular weight of 321.20 g/mol. Its IUPAC name is (2S)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one.

Molecular Properties

Compound Name(2S)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one
PubChem CID100931462
Molecular FormulaC17H14Cl2O2
Molecular Weight321.20 g/mol
Exact Mass320.04
IUPAC Name(2S)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one
SMILESCOc1cc2c(c(Cl)c1Cl)C(=O)[C@](C)(c1ccccc1)C2
InChIInChI=1S/C17H14Cl2O2/c1-17(11-6-4-3-5-7-11)9-10-8-12(21-2)14(18)15(19)13(10)16(17)20/h3-8H,9H2,1-2H3/t17-/m0/s1
InChIKeyARIBNFLJQYPMIT-KRWDZBQOSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one
CID 129384226
6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one
CID 12773780
7,8-dichloro-2-cyclopentyl-6-methoxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 21483888
3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 21483926
methyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate
CID 12774092
2-[(6,7-dichloro-2-cyclopropyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
CID 70552076
(2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one
CID 129404652
2-[(6,7-dichloro-1-hydroxy-2-methyl-2-phenyl-1,3-dihydroinden-5-yl)oxy]acetic acid
CID 21449479
2-chloro-3-(4-fluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302713
(4aS,9aR)-7,8-dichloro-6-methoxy-9a-methyl-2,3,4,4a-tetrahydro-1H-fluoren-9-one
CID 125463470
1-(3-hydroxy-4-methoxyphenyl)-3-methyl-3-phenylpyrrolidine-2,5-dione
CID 47082455
2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid
CID 12774095

Frequently Asked Questions

What is the IUPAC name of (2S)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one?
The IUPAC name of (2S)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one (CID 100931462) is (2S)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one.
What is the SMILES notation for (2S)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one?
The canonical SMILES for (2S)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one is COc1cc2c(c(Cl)c1Cl)C(=O)[C@](C)(c1ccccc1)C2.
What is the InChIKey of (2S)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one?
The InChIKey is ARIBNFLJQYPMIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14Cl2O2/c1-17(11-6-4-3-5-7-11)9-10-8-12(21-2)14(18)15(19)13(10)16(17)20/h3-8H,9H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one?
(2S)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one has a molecular weight of 321.20 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one is sourced from PubChem (CID 100931462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).