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

C27H22F2N4O4 — CID 71738051

IUPAC2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCn1nnnc1-c1c(F)cccc1-c1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C27H22F2N4O4/c1-33-27(30-31-32-33)26-18(3-2-4-20(26)28)17-7-9-21(29)25-19(17)8-10-22(25)37-15-5-6-16-14(11-24(34)35)13-36-23(16)12-15/h2-7,9,12,14,22H,8,10-11,13H2,1H3,(H,34,35)/t14-,22-/m1/s1
InChIKeyUNSACBCFORZRNA-JLCFBVMHSA-N
MW504.49 g/mol
LogP4.84
Rot. Bonds6

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

2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 71738051) has the molecular formula C27H22F2N4O4 and a molecular weight of 504.49 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-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-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID71738051
Molecular FormulaC27H22F2N4O4
Molecular Weight504.49 g/mol
Exact Mass504.16
IUPAC Name2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCn1nnnc1-c1c(F)cccc1-c1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C27H22F2N4O4/c1-33-27(30-31-32-33)26-18(3-2-4-20(26)28)17-7-9-21(29)25-19(17)8-10-22(25)37-15-5-6-16-14(11-24(34)35)13-36-23(16)12-15/h2-7,9,12,14,22H,8,10-11,13H2,1H3,(H,34,35)/t14-,22-/m1/s1
InChIKeyUNSACBCFORZRNA-JLCFBVMHSA-N
XLogP4.84
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-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-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 71738051) is 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-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-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-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-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cn1nnnc1-c1c(F)cccc1-c1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is UNSACBCFORZRNA-JLCFBVMHSA-N. The full InChI is InChI=1S/C27H22F2N4O4/c1-33-27(30-31-32-33)26-18(3-2-4-20(26)28)17-7-9-21(29)25-19(17)8-10-22(25)37-15-5-6-16-14(11-24(34)35)13-36-23(16)12-15/h2-7,9,12,14,22H,8,10-11,13H2,1H3,(H,34,35)/t14-,22-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 504.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 71738051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).