8-chloro-2-[2-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)phenyl]chromen-4-one

C23H19ClF3NO6S — CID 146459999

IUPAC8-chloro-2-[2-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)phenyl]chromen-4-one
SMILESCS(=O)(=O)[C@H]1CCN(C(=O)COc2cc(C(F)(F)F)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1
InChIInChI=1S/C23H19ClF3NO6S/c1-35(31,32)14-7-8-28(11-14)21(30)12-33-19-9-13(23(25,26)27)5-6-16(19)20-10-18(29)15-3-2-4-17(24)22(15)34-20/h2-6,9-10,14H,7-8,11-12H2,1H3/t14-/m0/s1
InChIKeyBCVQISCXVPDIEH-AWEZNQCLSA-N
MW529.92 g/mol
LogP4.16
Rot. Bonds5

About 8-chloro-2-[2-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)phenyl]chromen-4-one

8-chloro-2-[2-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)phenyl]chromen-4-one (PubChem CID 146459999) has the molecular formula C23H19ClF3NO6S and a molecular weight of 529.92 g/mol. Its IUPAC name is 8-chloro-2-[2-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name8-chloro-2-[2-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)phenyl]chromen-4-one
PubChem CID146459999
Molecular FormulaC23H19ClF3NO6S
Molecular Weight529.92 g/mol
Exact Mass529.06
IUPAC Name8-chloro-2-[2-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)phenyl]chromen-4-one
SMILESCS(=O)(=O)[C@H]1CCN(C(=O)COc2cc(C(F)(F)F)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1
InChIInChI=1S/C23H19ClF3NO6S/c1-35(31,32)14-7-8-28(11-14)21(30)12-33-19-9-13(23(25,26)27)5-6-16(19)20-10-18(29)15-3-2-4-17(24)22(15)34-20/h2-6,9-10,14H,7-8,11-12H2,1H3/t14-/m0/s1
InChIKeyBCVQISCXVPDIEH-AWEZNQCLSA-N
XLogP4.16
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.92
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[2-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)phenyl]chromen-4-one?
The IUPAC name of 8-chloro-2-[2-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)phenyl]chromen-4-one (CID 146459999) is 8-chloro-2-[2-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)phenyl]chromen-4-one.
What is the SMILES notation for 8-chloro-2-[2-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)phenyl]chromen-4-one?
The canonical SMILES for 8-chloro-2-[2-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)phenyl]chromen-4-one is CS(=O)(=O)[C@H]1CCN(C(=O)COc2cc(C(F)(F)F)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1.
What is the InChIKey of 8-chloro-2-[2-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)phenyl]chromen-4-one?
The InChIKey is BCVQISCXVPDIEH-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H19ClF3NO6S/c1-35(31,32)14-7-8-28(11-14)21(30)12-33-19-9-13(23(25,26)27)5-6-16(19)20-10-18(29)15-3-2-4-17(24)22(15)34-20/h2-6,9-10,14H,7-8,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 8-chloro-2-[2-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)phenyl]chromen-4-one?
8-chloro-2-[2-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)phenyl]chromen-4-one has a molecular weight of 529.92 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[2-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]-4-(trifluoromethyl)phenyl]chromen-4-one is sourced from PubChem (CID 146459999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).