2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid

C26H24BrNO4 — CID 123202231

IUPAC2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
SMILESCc1cc(Br)cc(C)c1-c1cccc2c1CCC2Oc1cc2c(cn1)C(CC(=O)O)CO2
InChIInChI=1S/C26H24BrNO4/c1-14-8-17(27)9-15(2)26(14)20-5-3-4-19-18(20)6-7-22(19)32-24-11-23-21(12-28-24)16(13-31-23)10-25(29)30/h3-5,8-9,11-12,16,22H,6-7,10,13H2,1-2H3,(H,29,30)
InChIKeyLYJCPXZHYFWTDI-UHFFFAOYSA-N
MW494.39 g/mol
LogP6.14
Rot. Bonds5

About 2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid

2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (PubChem CID 123202231) has the molecular formula C26H24BrNO4 and a molecular weight of 494.39 g/mol. Its IUPAC name is 2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
PubChem CID123202231
Molecular FormulaC26H24BrNO4
Molecular Weight494.39 g/mol
Exact Mass493.09
IUPAC Name2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
SMILESCc1cc(Br)cc(C)c1-c1cccc2c1CCC2Oc1cc2c(cn1)C(CC(=O)O)CO2
InChIInChI=1S/C26H24BrNO4/c1-14-8-17(27)9-15(2)26(14)20-5-3-4-19-18(20)6-7-22(19)32-24-11-23-21(12-28-24)16(13-31-23)10-25(29)30/h3-5,8-9,11-12,16,22H,6-7,10,13H2,1-2H3,(H,29,30)
InChIKeyLYJCPXZHYFWTDI-UHFFFAOYSA-N
XLogP6.14
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid with MolForge

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Related Compounds

2-[6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
CID 123213626
2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 123198072
3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid
CID 123408230
2-[6-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408293
2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71059185
2-[6-[[(1R)-4-(1-methylimidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71059056
methyl 2-[6-[[4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 77360224
methyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67814005
methyl 2-[6-[[(1R)-4-(3-methyl-2-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67812081
6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate
CID 144792235
2-[6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77385559
2-[6-[[(1R)-4-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71059168

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (CID 123202231) is 2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid is Cc1cc(Br)cc(C)c1-c1cccc2c1CCC2Oc1cc2c(cn1)C(CC(=O)O)CO2.
What is the InChIKey of 2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?
The InChIKey is LYJCPXZHYFWTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO4/c1-14-8-17(27)9-15(2)26(14)20-5-3-4-19-18(20)6-7-22(19)32-24-11-23-21(12-28-24)16(13-31-23)10-25(29)30/h3-5,8-9,11-12,16,22H,6-7,10,13H2,1-2H3,(H,29,30).
What are the key properties of 2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?
2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid has a molecular weight of 494.39 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid is sourced from PubChem (CID 123202231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).