methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C33H31FN2O4 — CID 86697316

IUPACmethyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(-c6nccc(C)n6)cc5C)ccc(F)c43)ccc21
InChIInChI=1S/C33H31FN2O4/c1-18-13-21(33-35-12-11-20(3)36-33)14-19(2)31(18)25-7-9-27(34)32-26(25)8-10-28(32)40-23-5-6-24-22(15-30(37)38-4)17-39-29(24)16-23/h5-7,9,11-14,16,22,28H,8,10,15,17H2,1-4H3/t22-,28-/m1/s1
InChIKeyLKPSFYTYDXAKOA-SKCUWOTOSA-N
MW538.62 g/mol
LogP6.98
Rot. Bonds6

About methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86697316) has the molecular formula C33H31FN2O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86697316
Molecular FormulaC33H31FN2O4
Molecular Weight538.62 g/mol
Exact Mass538.23
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(-c6nccc(C)n6)cc5C)ccc(F)c43)ccc21
InChIInChI=1S/C33H31FN2O4/c1-18-13-21(33-35-12-11-20(3)36-33)14-19(2)31(18)25-7-9-27(34)32-26(25)8-10-28(32)40-23-5-6-24-22(15-30(37)38-4)17-39-29(24)16-23/h5-7,9,11-14,16,22,28H,8,10,15,17H2,1-4H3/t22-,28-/m1/s1
InChIKeyLKPSFYTYDXAKOA-SKCUWOTOSA-N
XLogP6.98
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86697316) is methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(-c6nccc(C)n6)cc5C)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is LKPSFYTYDXAKOA-SKCUWOTOSA-N. The full InChI is InChI=1S/C33H31FN2O4/c1-18-13-21(33-35-12-11-20(3)36-33)14-19(2)31(18)25-7-9-27(34)32-26(25)8-10-28(32)40-23-5-6-24-22(15-30(37)38-4)17-39-29(24)16-23/h5-7,9,11-14,16,22,28H,8,10,15,17H2,1-4H3/t22-,28-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 538.62 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86697316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).