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

C32H31FN2O5 — CID 123831654

IUPAC2-[6-[[4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCc2nccn2C)cc(C)c1-c1ccc(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C32H31FN2O5/c1-18-12-22(38-17-29-34-10-11-35(29)3)13-19(2)31(18)24-6-8-26(33)32-25(24)7-9-27(32)40-21-4-5-23-20(14-30(36)37)16-39-28(23)15-21/h4-6,8,10-13,15,20,27H,7,9,14,16-17H2,1-3H3,(H,36,37)
InChIKeyCQNSVSSOKFASNE-UHFFFAOYSA-N
MW542.61 g/mol
LogP6.44
Rot. Bonds8

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

2-[6-[[4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123831654) has the molecular formula C32H31FN2O5 and a molecular weight of 542.61 g/mol. Its IUPAC name is 2-[6-[[4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-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-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID123831654
Molecular FormulaC32H31FN2O5
Molecular Weight542.61 g/mol
Exact Mass542.22
IUPAC Name2-[6-[[4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCc2nccn2C)cc(C)c1-c1ccc(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C32H31FN2O5/c1-18-12-22(38-17-29-34-10-11-35(29)3)13-19(2)31(18)24-6-8-26(33)32-25(24)7-9-27(32)40-21-4-5-23-20(14-30(36)37)16-39-28(23)15-21/h4-6,8,10-13,15,20,27H,7,9,14,16-17H2,1-3H3,(H,36,37)
InChIKeyCQNSVSSOKFASNE-UHFFFAOYSA-N
XLogP6.44
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-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-[6-[[4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-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-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123831654) is 2-[6-[[4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-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-[6-[[4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-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-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCc2nccn2C)cc(C)c1-c1ccc(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O.
What is the InChIKey of 2-[6-[[4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is CQNSVSSOKFASNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O5/c1-18-12-22(38-17-29-34-10-11-35(29)3)13-19(2)31(18)24-6-8-26(33)32-25(24)7-9-27(32)40-21-4-5-23-20(14-30(36)37)16-39-28(23)15-21/h4-6,8,10-13,15,20,27H,7,9,14,16-17H2,1-3H3,(H,36,37).
What are the key properties of 2-[6-[[4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 542.61 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123831654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).