2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H29FN2O5 — CID 123332000

IUPAC2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOc1nccc(-c2cc(C)c(-c3ccc(F)c4c3CCC4Oc3ccc4c(c3)OCC4CC(=O)O)c(C)c2)n1
InChIInChI=1S/C32H29FN2O5/c1-17-12-19(26-10-11-34-32(35-26)38-3)13-18(2)30(17)23-6-8-25(33)31-24(23)7-9-27(31)40-21-4-5-22-20(14-29(36)37)16-39-28(22)15-21/h4-6,8,10-13,15,20,27H,7,9,14,16H2,1-3H3,(H,36,37)
InChIKeyDFLAXIDJSCWWSP-UHFFFAOYSA-N
MW540.59 g/mol
LogP6.59
Rot. Bonds7

About 2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123332000) has the molecular formula C32H29FN2O5 and a molecular weight of 540.59 g/mol. Its IUPAC name is 2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID123332000
Molecular FormulaC32H29FN2O5
Molecular Weight540.59 g/mol
Exact Mass540.21
IUPAC Name2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOc1nccc(-c2cc(C)c(-c3ccc(F)c4c3CCC4Oc3ccc4c(c3)OCC4CC(=O)O)c(C)c2)n1
InChIInChI=1S/C32H29FN2O5/c1-17-12-19(26-10-11-34-32(35-26)38-3)13-18(2)30(17)23-6-8-25(33)31-24(23)7-9-27(31)40-21-4-5-22-20(14-29(36)37)16-39-28(22)15-21/h4-6,8,10-13,15,20,27H,7,9,14,16H2,1-3H3,(H,36,37)
InChIKeyDFLAXIDJSCWWSP-UHFFFAOYSA-N
XLogP6.59
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123332000) is 2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is COc1nccc(-c2cc(C)c(-c3ccc(F)c4c3CCC4Oc3ccc4c(c3)OCC4CC(=O)O)c(C)c2)n1.
What is the InChIKey of 2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is DFLAXIDJSCWWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN2O5/c1-17-12-19(26-10-11-34-32(35-26)38-3)13-18(2)30(17)23-6-8-25(33)31-24(23)7-9-27(31)40-21-4-5-22-20(14-29(36)37)16-39-28(22)15-21/h4-6,8,10-13,15,20,27H,7,9,14,16H2,1-3H3,(H,36,37).
What are the key properties of 2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 540.59 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123332000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).