2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C30H31FO7 — CID 74763832

IUPAC2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC(C)(O)CCOc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)cc1
InChIInChI=1S/C30H31FO7/c1-30(2,34)13-14-35-19-3-5-20(6-4-19)37-25-12-10-24(31)29-23(25)9-11-26(29)38-21-7-8-22-18(15-28(32)33)17-36-27(22)16-21/h3-8,10,12,16,18,26,34H,9,11,13-15,17H2,1-2H3,(H,32,33)/t18-,26-/m1/s1
InChIKeyJETNYVZGIZXOEH-WXTAPIANSA-N
MW522.57 g/mol
LogP6.17
Rot. Bonds10

About 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 74763832) has the molecular formula C30H31FO7 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID74763832
Molecular FormulaC30H31FO7
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Name2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC(C)(O)CCOc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)cc1
InChIInChI=1S/C30H31FO7/c1-30(2,34)13-14-35-19-3-5-20(6-4-19)37-25-12-10-24(31)29-23(25)9-11-26(29)38-21-7-8-22-18(15-28(32)33)17-36-27(22)16-21/h3-8,10,12,16,18,26,34H,9,11,13-15,17H2,1-2H3,(H,32,33)/t18-,26-/m1/s1
InChIKeyJETNYVZGIZXOEH-WXTAPIANSA-N
XLogP6.17
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-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-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 74763832) is 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CC(C)(O)CCOc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)cc1.
What is the InChIKey of 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is JETNYVZGIZXOEH-WXTAPIANSA-N. The full InChI is InChI=1S/C30H31FO7/c1-30(2,34)13-14-35-19-3-5-20(6-4-19)37-25-12-10-24(31)29-23(25)9-11-26(29)38-21-7-8-22-18(15-28(32)33)17-36-27(22)16-21/h3-8,10,12,16,18,26,34H,9,11,13-15,17H2,1-2H3,(H,32,33)/t18-,26-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 522.57 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 74763832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).