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

C30H31FO6 — CID 151625722

IUPAC2-[(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
SMILESCc1cc(O[C@H]2CCOC2)c(F)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C
InChIInChI=1S/C30H31FO6/c1-17-11-27(37-23-9-10-34-16-23)30(31)19(3)29(17)24-6-4-5-20(18(24)2)14-35-22-7-8-25-21(12-28(32)33)15-36-26(25)13-22/h4-8,11,13,21,23H,9-10,12,14-16H2,1-3H3,(H,32,33)/t21-,23+/m1/s1
InChIKeyQPLOJWMLUMLRFA-GGAORHGYSA-N
MW506.57 g/mol
LogP6.12
Rot. Bonds8

About 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

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 (PubChem CID 151625722) has the molecular formula C30H31FO6 and a molecular weight of 506.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID151625722
Molecular FormulaC30H31FO6
Molecular Weight506.57 g/mol
Exact Mass506.21
IUPAC Name2-[(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
SMILESCc1cc(O[C@H]2CCOC2)c(F)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C
InChIInChI=1S/C30H31FO6/c1-17-11-27(37-23-9-10-34-16-23)30(31)19(3)29(17)24-6-4-5-20(18(24)2)14-35-22-7-8-25-21(12-28(32)33)15-36-26(25)13-22/h4-8,11,13,21,23H,9-10,12,14-16H2,1-3H3,(H,32,33)/t21-,23+/m1/s1
InChIKeyQPLOJWMLUMLRFA-GGAORHGYSA-N
XLogP6.12
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(O[C@H]2CCOC2)c(F)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C.
What is the InChIKey of 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?
The InChIKey is QPLOJWMLUMLRFA-GGAORHGYSA-N. The full InChI is InChI=1S/C30H31FO6/c1-17-11-27(37-23-9-10-34-16-23)30(31)19(3)29(17)24-6-4-5-20(18(24)2)14-35-22-7-8-25-21(12-28(32)33)15-36-26(25)13-22/h4-8,11,13,21,23H,9-10,12,14-16H2,1-3H3,(H,32,33)/t21-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 506.57 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151625722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).