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

C31H33NO7 — CID 78140771

IUPAC2-[6-[[3-[4-[1-(2-hydroxypropanoyl)azetidin-3-yl]oxy-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OC2CN(C(=O)C(C)O)C2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIInChI=1S/C31H33NO7/c1-18-9-25(39-26-14-32(15-26)31(36)20(3)33)10-19(2)30(18)22-6-4-5-21(11-22)16-37-24-7-8-27-23(12-29(34)35)17-38-28(27)13-24/h4-11,13,20,23,26,33H,12,14-17H2,1-3H3,(H,34,35)
InChIKeyHZLIGFGEIDISSA-UHFFFAOYSA-N
MW531.61 g/mol
LogP4.47
Rot. Bonds9

About 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

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 (PubChem CID 78140771) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[6-[[3-[4-[1-(2-hydroxypropanoyl)azetidin-3-yl]oxy-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID78140771
Molecular FormulaC31H33NO7
Molecular Weight531.61 g/mol
Exact Mass531.23
IUPAC Name2-[6-[[3-[4-[1-(2-hydroxypropanoyl)azetidin-3-yl]oxy-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OC2CN(C(=O)C(C)O)C2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIInChI=1S/C31H33NO7/c1-18-9-25(39-26-14-32(15-26)31(36)20(3)33)10-19(2)30(18)22-6-4-5-21(11-22)16-37-24-7-8-27-23(12-29(34)35)17-38-28(27)13-24/h4-11,13,20,23,26,33H,12,14-17H2,1-3H3,(H,34,35)
InChIKeyHZLIGFGEIDISSA-UHFFFAOYSA-N
XLogP4.47
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(OC2CN(C(=O)C(C)O)C2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is HZLIGFGEIDISSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO7/c1-18-9-25(39-26-14-32(15-26)31(36)20(3)33)10-19(2)30(18)22-6-4-5-21(11-22)16-37-24-7-8-27-23(12-29(34)35)17-38-28(27)13-24/h4-11,13,20,23,26,33H,12,14-17H2,1-3H3,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 531.61 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78140771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).