2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C27H23FN4O5 — CID 90199479

IUPAC2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCn1nnc(-c2ccc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)cc2)n1
InChIInChI=1S/C27H23FN4O5/c1-32-30-27(29-31-32)15-2-4-17(5-3-15)36-22-11-9-21(28)26-20(22)8-10-23(26)37-18-6-7-19-16(12-25(33)34)14-35-24(19)13-18/h2-7,9,11,13,16,23H,8,10,12,14H2,1H3,(H,33,34)/t16-,23-/m1/s1
InChIKeyPVERUTLCDVOZFZ-WAIKUNEKSA-N
MW502.50 g/mol
LogP4.83
Rot. Bonds7

About 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)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-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90199479) has the molecular formula C27H23FN4O5 and a molecular weight of 502.50 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)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-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID90199479
Molecular FormulaC27H23FN4O5
Molecular Weight502.50 g/mol
Exact Mass502.17
IUPAC Name2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCn1nnc(-c2ccc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)cc2)n1
InChIInChI=1S/C27H23FN4O5/c1-32-30-27(29-31-32)15-2-4-17(5-3-15)36-22-11-9-21(28)26-20(22)8-10-23(26)37-18-6-7-19-16(12-25(33)34)14-35-24(19)13-18/h2-7,9,11,13,16,23H,8,10,12,14H2,1H3,(H,33,34)/t16-,23-/m1/s1
InChIKeyPVERUTLCDVOZFZ-WAIKUNEKSA-N
XLogP4.83
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)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-(2-methyltetrazol-5-yl)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-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90199479) is 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)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-(2-methyltetrazol-5-yl)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-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cn1nnc(-c2ccc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)cc2)n1.
What is the InChIKey of 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is PVERUTLCDVOZFZ-WAIKUNEKSA-N. The full InChI is InChI=1S/C27H23FN4O5/c1-32-30-27(29-31-32)15-2-4-17(5-3-15)36-22-11-9-21(28)26-20(22)8-10-23(26)37-18-6-7-19-16(12-25(33)34)14-35-24(19)13-18/h2-7,9,11,13,16,23H,8,10,12,14H2,1H3,(H,33,34)/t16-,23-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)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-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 502.50 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90199479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).