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

C26H19BrFNO5 — CID 90173908

IUPAC2-[(3S)-6-[[(1R)-4-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESN#Cc1ccc(Br)cc1Oc1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C26H19BrFNO5/c27-16-2-1-14(12-29)23(10-16)34-21-8-6-20(28)26-19(21)5-7-22(26)33-17-3-4-18-15(9-25(30)31)13-32-24(18)11-17/h1-4,6,8,10-11,15,22H,5,7,9,13H2,(H,30,31)/t15-,22-/m1/s1
InChIKeyDZKGMJQVCIBKHK-IVZQSRNASA-N
MW524.34 g/mol
LogP6.27
Rot. Bonds6

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

2-[(3S)-6-[[(1R)-4-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90173908) has the molecular formula C26H19BrFNO5 and a molecular weight of 524.34 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-4-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(1R)-4-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID90173908
Molecular FormulaC26H19BrFNO5
Molecular Weight524.34 g/mol
Exact Mass523.04
IUPAC Name2-[(3S)-6-[[(1R)-4-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESN#Cc1ccc(Br)cc1Oc1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C26H19BrFNO5/c27-16-2-1-14(12-29)23(10-16)34-21-8-6-20(28)26-19(21)5-7-22(26)33-17-3-4-18-15(9-25(30)31)13-32-24(18)11-17/h1-4,6,8,10-11,15,22H,5,7,9,13H2,(H,30,31)/t15-,22-/m1/s1
InChIKeyDZKGMJQVCIBKHK-IVZQSRNASA-N
XLogP6.27
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.34
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-6-[[(1R)-4-(5-bromo-2-cyanophenoxy)-7-fluoro-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)-4-(5-bromo-2-cyanophenoxy)-7-fluoro-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)-4-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90173908) is 2-[(3S)-6-[[(1R)-4-(5-bromo-2-cyanophenoxy)-7-fluoro-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)-4-(5-bromo-2-cyanophenoxy)-7-fluoro-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)-4-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is N#Cc1ccc(Br)cc1Oc1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-6-[[(1R)-4-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is DZKGMJQVCIBKHK-IVZQSRNASA-N. The full InChI is InChI=1S/C26H19BrFNO5/c27-16-2-1-14(12-29)23(10-16)34-21-8-6-20(28)26-19(21)5-7-22(26)33-17-3-4-18-15(9-25(30)31)13-32-24(18)11-17/h1-4,6,8,10-11,15,22H,5,7,9,13H2,(H,30,31)/t15-,22-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-4-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(1R)-4-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 524.34 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-4-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90173908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).