2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C30H33NO5 — CID 71656906

IUPAC2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OC2CCNCC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIInChI=1S/C30H33NO5/c1-19-12-26(36-24-8-10-31-11-9-24)13-20(2)30(19)22-5-3-4-21(14-22)17-34-25-6-7-27-23(15-29(32)33)18-35-28(27)16-25/h3-7,12-14,16,23-24,31H,8-11,15,17-18H2,1-2H3,(H,32,33)/t23-/m1/s1
InChIKeyOBEDIUDGEVLUGG-HSZRJFAPSA-N
MW487.60 g/mol
LogP5.63
Rot. Bonds8

About 2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 71656906) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID71656906
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Name2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OC2CCNCC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIInChI=1S/C30H33NO5/c1-19-12-26(36-24-8-10-31-11-9-24)13-20(2)30(19)22-5-3-4-21(14-22)17-34-25-6-7-27-23(15-29(32)33)18-35-28(27)16-25/h3-7,12-14,16,23-24,31H,8-11,15,17-18H2,1-2H3,(H,32,33)/t23-/m1/s1
InChIKeyOBEDIUDGEVLUGG-HSZRJFAPSA-N
XLogP5.63
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71656814
methyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 73388924
2-[6-[[3-[4-[1-(2-hydroxypropanoyl)azetidin-3-yl]oxy-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 78140771
2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118051808
2-[6-[[3-[4-(cyclohexylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 144836540
2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71656909
2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123746153
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 163527218
2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 150977720
2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141393768
2-[6-[[3-[4-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86269244
2-[6-[[3-[4-[3-(dimethylsulfamoyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86269038

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 71656906) is 2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OC2CCNCC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.
What is the InChIKey of 2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is OBEDIUDGEVLUGG-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H33NO5/c1-19-12-26(36-24-8-10-31-11-9-24)13-20(2)30(19)22-5-3-4-21(14-22)17-34-25-6-7-27-23(15-29(32)33)18-35-28(27)16-25/h3-7,12-14,16,23-24,31H,8-11,15,17-18H2,1-2H3,(H,32,33)/t23-/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 487.60 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 71656906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).