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

C28H24F2N4O4 — CID 86697288

IUPACmethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-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(-c5cccc(F)c5-c5nnnn5C)ccc(F)c43)ccc21
InChIInChI=1S/C28H24F2N4O4/c1-34-28(31-32-33-34)27-19(4-3-5-21(27)29)18-8-10-22(30)26-20(18)9-11-23(26)38-16-6-7-17-15(12-25(35)36-2)14-37-24(17)13-16/h3-8,10,13,15,23H,9,11-12,14H2,1-2H3/t15-,23-/m1/s1
InChIKeyUQQCVUJEYBJVEL-IQMFZBJNSA-N
MW518.52 g/mol
LogP4.93
Rot. Bonds6

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

methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86697288) has the molecular formula C28H24F2N4O4 and a molecular weight of 518.52 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86697288
Molecular FormulaC28H24F2N4O4
Molecular Weight518.52 g/mol
Exact Mass518.18
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-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(-c5cccc(F)c5-c5nnnn5C)ccc(F)c43)ccc21
InChIInChI=1S/C28H24F2N4O4/c1-34-28(31-32-33-34)27-19(4-3-5-21(27)29)18-8-10-22(30)26-20(18)9-11-23(26)38-16-6-7-17-15(12-25(35)36-2)14-37-24(17)13-16/h3-8,10,13,15,23H,9,11-12,14H2,1-2H3/t15-,23-/m1/s1
InChIKeyUQQCVUJEYBJVEL-IQMFZBJNSA-N
XLogP4.93
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

[(S)-6-{(R)-7-Fluoro-4-[4-(1H-tetrazol-5-yl)-phenoxy]-indan-1-yloxy}-2,3-dihydro-benzofuran-3-yl]-acetic acid
CID 76282610
[(S)-6-{(R)-7-Fluoro-4-[4-(1H-tetrazol-5-yl)-phenoxy]-indan-1-yloxy}-2,3-dihydro-benzofuran-3-yl]-acetic acid methyl ester
CID 86722089
[(S)-6-{(R)-7-Fluoro-4-[4-(2-methyl-2H-tetrazol-5-yl)-phenoxy]-indan-1-yloxy}-2,3-dihydro-benzofuran-3-yl]-acetic acid
CID 90199479
2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71738051
2-[(3S)-6-[[(1R)-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 76283097
Methyl 2-((S)-6-((R)-4-(2,6-dimethyl-4-(1H-tetrazol-5-yl)phenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetate
CID 86697268
Methyl 2-((S)-6-((R)-4-(2,6-dimethyl-4-(2-methyl-2H-tetrazol-5-yl)phenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetate
CID 86697269
Methyl 2-((S)-6-((R)-4-(2,6-dimethyl-4-(1-methyl-1H-tetrazol-5-yl)phenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetate
CID 86697271
Methyl 2-((S)-6-((R)-7-fluoro-4-(4-(2-(2-hydroxy-2-methylpropyl)-2H-tetrazol-5-yl)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetate
CID 86697276
Methyl 2-((S)-6-((R)-7-fluoro-4-(4-(2-(1-hydroxy-2-methylpropan-2-yl)-2H-tetrazol-5-yl)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetate
CID 86697278
{(S)-6-[(R)-4-(2,6-Dimethyl-4-(5-methyl-[1,2,4]oxadiazol-3-yl)-phenyl)-7-fluoro-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid methyl ester
CID 86697341
methyl 2-[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 89808509

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-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)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86697288) is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-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)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-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)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-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(-c5cccc(F)c5-c5nnnn5C)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is UQQCVUJEYBJVEL-IQMFZBJNSA-N. The full InChI is InChI=1S/C28H24F2N4O4/c1-34-28(31-32-33-34)27-19(4-3-5-21(27)29)18-8-10-22(30)26-20(18)9-11-23(26)38-16-6-7-17-15(12-25(35)36-2)14-37-24(17)13-16/h3-8,10,13,15,23H,9,11-12,14H2,1-2H3/t15-,23-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 518.52 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86697288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).