2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H32F2O6 — CID 123858888

IUPAC2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCC2(C)COC2)cc(C)c1-c1cc(F)c(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C32H32F2O6/c1-17-8-21(39-16-32(3)14-37-15-32)9-18(2)29(17)24-12-25(33)31(34)30-23(24)6-7-26(30)40-20-4-5-22-19(10-28(35)36)13-38-27(22)11-20/h4-5,8-9,11-12,19,26H,6-7,10,13-16H2,1-3H3,(H,35,36)
InChIKeyPKQUUTTWZABVDQ-UHFFFAOYSA-N
MW550.60 g/mol
LogP6.68
Rot. Bonds8

About 2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123858888) has the molecular formula C32H32F2O6 and a molecular weight of 550.60 g/mol. Its IUPAC name is 2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID123858888
Molecular FormulaC32H32F2O6
Molecular Weight550.60 g/mol
Exact Mass550.22
IUPAC Name2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCC2(C)COC2)cc(C)c1-c1cc(F)c(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C32H32F2O6/c1-17-8-21(39-16-32(3)14-37-15-32)9-18(2)29(17)24-12-25(33)31(34)30-23(24)6-7-26(30)40-20-4-5-22-19(10-28(35)36)13-38-27(22)11-20/h4-5,8-9,11-12,19,26H,6-7,10,13-16H2,1-3H3,(H,35,36)
InChIKeyPKQUUTTWZABVDQ-UHFFFAOYSA-N
XLogP6.68
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-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-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123858888) is 2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCC2(C)COC2)cc(C)c1-c1cc(F)c(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O.
What is the InChIKey of 2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is PKQUUTTWZABVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2O6/c1-17-8-21(39-16-32(3)14-37-15-32)9-18(2)29(17)24-12-25(33)31(34)30-23(24)6-7-26(30)40-20-4-5-22-19(10-28(35)36)13-38-27(22)11-20/h4-5,8-9,11-12,19,26H,6-7,10,13-16H2,1-3H3,(H,35,36).
What are the key properties of 2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 550.60 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123858888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).