methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C29H27FN4O4 — CID 86697268

About methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2H-tetrazol-5-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-(2H-tetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86697268) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 86697268
• Molecular Formula: C29H27FN4O4
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.20
• IUPAC Name: methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(-c6nn[nH]n6)cc5C)ccc(F)c43)ccc21
• InChI: InChI=1S/C29H27FN4O4/c1-15-10-17(29-31-33-34-32-29)11-16(2)27(15)21-6-8-23(30)28-22(21)7-9-24(28)38-19-4-5-20-18(12-26(35)36-3)14-37-25(20)13-19/h4-6,8,10-11,13,18,24H,7,9,12,14H2,1-3H3,(H,31,32,33,34)/t18-,24-/m1/s1
• InChIKey: MZEGNUWCLZXZKC-HOYKHHGWSA-N
• XLogP: 5.40
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2H-tetrazol-5-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-(2H-tetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86697268) is methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2H-tetrazol-5-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-(2H-tetrazol-5-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-(2H-tetrazol-5-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(-c6nn[nH]n6)cc5C)ccc(F)c43)ccc21.

What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is MZEGNUWCLZXZKC-HOYKHHGWSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-15-10-17(29-31-33-34-32-29)11-16(2)27(15)21-6-8-23(30)28-22(21)7-9-24(28)38-19-4-5-20-18(12-26(35)36-3)14-37-25(20)13-19/h4-6,8,10-11,13,18,24H,7,9,12,14H2,1-3H3,(H,31,32,33,34)/t18-,24-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2H-tetrazol-5-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-(2H-tetrazol-5-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 514.56 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2H-tetrazol-5-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 86697268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).