(2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one

C16H11Cl2FO2 — CID 129404652

IUPAC(2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(c(Cl)c1Cl)C(=O)[C@H](c1ccc(F)cc1)C2
InChIInChI=1S/C16H11Cl2FO2/c1-21-12-7-9-6-11(8-2-4-10(19)5-3-8)16(20)13(9)15(18)14(12)17/h2-5,7,11H,6H2,1H3/t11-/m0/s1
InChIKeyVVLSSKANSRKXMP-NSHDSACASA-N
MW325.17 g/mol
LogP4.66
Rot. Bonds2

About (2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one

(2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one (PubChem CID 129404652) has the molecular formula C16H11Cl2FO2 and a molecular weight of 325.17 g/mol. Its IUPAC name is (2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one
PubChem CID129404652
Molecular FormulaC16H11Cl2FO2
Molecular Weight325.17 g/mol
Exact Mass324.01
IUPAC Name(2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(c(Cl)c1Cl)C(=O)[C@H](c1ccc(F)cc1)C2
InChIInChI=1S/C16H11Cl2FO2/c1-21-12-7-9-6-11(8-2-4-10(19)5-3-8)16(20)13(9)15(18)14(12)17/h2-5,7,11H,6H2,1H3/t11-/m0/s1
InChIKeyVVLSSKANSRKXMP-NSHDSACASA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one (CID 129404652) is (2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one is COc1cc2c(c(Cl)c1Cl)C(=O)[C@H](c1ccc(F)cc1)C2.
What is the InChIKey of (2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one?
The InChIKey is VVLSSKANSRKXMP-NSHDSACASA-N. The full InChI is InChI=1S/C16H11Cl2FO2/c1-21-12-7-9-6-11(8-2-4-10(19)5-3-8)16(20)13(9)15(18)14(12)17/h2-5,7,11H,6H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one?
(2S)-6,7-dichloro-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one has a molecular weight of 325.17 g/mol, XLogP of 4.66, 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-2-(4-fluorophenyl)-5-methoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 129404652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).