5-benzyl-1-[4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2,3-dimethylbutanoyl]pyrrolidin-2-one

C35H37ClF3NO4 — CID 123974284

IUPAC5-benzyl-1-[4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2,3-dimethylbutanoyl]pyrrolidin-2-one
SMILESCC(Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(C(F)(F)F)c1)C(C)C(=O)N1C(=O)CCC1Cc1ccccc1
InChIInChI=1S/C35H37ClF3NO4/c1-21(22(2)33(42)40-28(11-13-31(40)41)15-23-8-6-5-7-9-23)14-24-10-12-30(29(16-24)35(37,38)39)43-20-26-18-27(36)17-25-19-34(3,4)44-32(25)26/h5-10,12,16-18,21-22,28H,11,13-15,19-20H2,1-4H3
InChIKeyXMRXNMWNNHURCY-UHFFFAOYSA-N
MW628.13 g/mol
LogP8.23
Rot. Bonds9

About 5-benzyl-1-[4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2,3-dimethylbutanoyl]pyrrolidin-2-one

5-benzyl-1-[4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2,3-dimethylbutanoyl]pyrrolidin-2-one (PubChem CID 123974284) has the molecular formula C35H37ClF3NO4 and a molecular weight of 628.13 g/mol. Its IUPAC name is 5-benzyl-1-[4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2,3-dimethylbutanoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-benzyl-1-[4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2,3-dimethylbutanoyl]pyrrolidin-2-one
PubChem CID123974284
Molecular FormulaC35H37ClF3NO4
Molecular Weight628.13 g/mol
Exact Mass627.24
IUPAC Name5-benzyl-1-[4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2,3-dimethylbutanoyl]pyrrolidin-2-one
SMILESCC(Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(C(F)(F)F)c1)C(C)C(=O)N1C(=O)CCC1Cc1ccccc1
InChIInChI=1S/C35H37ClF3NO4/c1-21(22(2)33(42)40-28(11-13-31(40)41)15-23-8-6-5-7-9-23)14-24-10-12-30(29(16-24)35(37,38)39)43-20-26-18-27(36)17-25-19-34(3,4)44-32(25)26/h5-10,12,16-18,21-22,28H,11,13-15,19-20H2,1-4H3
InChIKeyXMRXNMWNNHURCY-UHFFFAOYSA-N
XLogP8.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-[4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2,3-dimethylbutanoyl]pyrrolidin-2-one?
The IUPAC name of 5-benzyl-1-[4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2,3-dimethylbutanoyl]pyrrolidin-2-one (CID 123974284) is 5-benzyl-1-[4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2,3-dimethylbutanoyl]pyrrolidin-2-one.
What is the SMILES notation for 5-benzyl-1-[4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2,3-dimethylbutanoyl]pyrrolidin-2-one?
The canonical SMILES for 5-benzyl-1-[4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2,3-dimethylbutanoyl]pyrrolidin-2-one is CC(Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(C(F)(F)F)c1)C(C)C(=O)N1C(=O)CCC1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-[4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2,3-dimethylbutanoyl]pyrrolidin-2-one?
The InChIKey is XMRXNMWNNHURCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClF3NO4/c1-21(22(2)33(42)40-28(11-13-31(40)41)15-23-8-6-5-7-9-23)14-24-10-12-30(29(16-24)35(37,38)39)43-20-26-18-27(36)17-25-19-34(3,4)44-32(25)26/h5-10,12,16-18,21-22,28H,11,13-15,19-20H2,1-4H3.
What are the key properties of 5-benzyl-1-[4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2,3-dimethylbutanoyl]pyrrolidin-2-one?
5-benzyl-1-[4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2,3-dimethylbutanoyl]pyrrolidin-2-one has a molecular weight of 628.13 g/mol, XLogP of 8.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-[4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2,3-dimethylbutanoyl]pyrrolidin-2-one is sourced from PubChem (CID 123974284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).