(5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one

C26H29ClFNO4 — CID 70869646

IUPAC(5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one
SMILESC[C@@H]1CCC(=O)N1C(=O)[C@@H](C)Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(F)c1
InChIInChI=1S/C26H29ClFNO4/c1-15(25(31)29-16(2)5-8-23(29)30)9-17-6-7-22(21(28)10-17)32-14-19-12-20(27)11-18-13-26(3,4)33-24(18)19/h6-7,10-12,15-16H,5,8-9,13-14H2,1-4H3/t15-,16+/m0/s1
InChIKeyOHBKOTWELNFMAM-JKSUJKDBSA-N
MW473.97 g/mol
LogP5.49
Rot. Bonds6

About (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one

(5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one (PubChem CID 70869646) has the molecular formula C26H29ClFNO4 and a molecular weight of 473.97 g/mol. Its IUPAC name is (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one
PubChem CID70869646
Molecular FormulaC26H29ClFNO4
Molecular Weight473.97 g/mol
Exact Mass473.18
IUPAC Name(5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one
SMILESC[C@@H]1CCC(=O)N1C(=O)[C@@H](C)Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(F)c1
InChIInChI=1S/C26H29ClFNO4/c1-15(25(31)29-16(2)5-8-23(29)30)9-17-6-7-22(21(28)10-17)32-14-19-12-20(27)11-18-13-26(3,4)33-24(18)19/h6-7,10-12,15-16H,5,8-9,13-14H2,1-4H3/t15-,16+/m0/s1
InChIKeyOHBKOTWELNFMAM-JKSUJKDBSA-N
XLogP5.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.97
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one?
The IUPAC name of (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one (CID 70869646) is (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one is C[C@@H]1CCC(=O)N1C(=O)[C@@H](C)Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(F)c1.
What is the InChIKey of (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one?
The InChIKey is OHBKOTWELNFMAM-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H29ClFNO4/c1-15(25(31)29-16(2)5-8-23(29)30)9-17-6-7-22(21(28)10-17)32-14-19-12-20(27)11-18-13-26(3,4)33-24(18)19/h6-7,10-12,15-16H,5,8-9,13-14H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one?
(5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one has a molecular weight of 473.97 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 70869646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).