2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C29H31NO6 — CID 86304559

IUPAC2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OC2CCOCC2)cc(C)c1-c1cccc(OCc2ccc3c(c2)OCC3CC(=O)O)n1
InChIInChI=1S/C29H31NO6/c1-18-12-23(36-22-8-10-33-11-9-22)13-19(2)29(18)25-4-3-5-27(30-25)35-16-20-6-7-24-21(15-28(31)32)17-34-26(24)14-20/h3-7,12-14,21-22H,8-11,15-17H2,1-2H3,(H,31,32)
InChIKeySZRAUKHUVPEBLM-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.45
Rot. Bonds8

About 2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 86304559) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID86304559
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OC2CCOCC2)cc(C)c1-c1cccc(OCc2ccc3c(c2)OCC3CC(=O)O)n1
InChIInChI=1S/C29H31NO6/c1-18-12-23(36-22-8-10-33-11-9-22)13-19(2)29(18)25-4-3-5-27(30-25)35-16-20-6-7-24-21(15-28(31)32)17-34-26(24)14-20/h3-7,12-14,21-22H,8-11,15-17H2,1-2H3,(H,31,32)
InChIKeySZRAUKHUVPEBLM-UHFFFAOYSA-N
XLogP5.45
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Launch Full Analysis

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
2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71656906
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-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 78140735
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
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-(cyclohexylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 144836540
2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
CID 144732341
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;oxolane
CID 144768043
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-[(3S)-6-[[3-[3-fluoro-2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]-2-methylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 151625722
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 86304559) is 2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OC2CCOCC2)cc(C)c1-c1cccc(OCc2ccc3c(c2)OCC3CC(=O)O)n1.
What is the InChIKey of 2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is SZRAUKHUVPEBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-18-12-23(36-22-8-10-33-11-9-22)13-19(2)29(18)25-4-3-5-27(30-25)35-16-20-6-7-24-21(15-28(31)32)17-34-26(24)14-20/h3-7,12-14,21-22H,8-11,15-17H2,1-2H3,(H,31,32).
What are the key properties of 2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 489.57 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 86304559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).