methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate

C28H28FN3O4 — CID 77185014

IUPACmethyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCCOc1nc2ccc(F)cc2n1-c1cccc(CNc2ccc3c(c2)OCC3CC(=O)OC)c1C
InChIInChI=1S/C28H28FN3O4/c1-4-35-28-31-23-11-8-20(29)13-25(23)32(28)24-7-5-6-18(17(24)2)15-30-21-9-10-22-19(12-27(33)34-3)16-36-26(22)14-21/h5-11,13-14,19,30H,4,12,15-16H2,1-3H3
InChIKeyAFPUWJGFOISNDF-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.52
Rot. Bonds8

About methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 77185014) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID77185014
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Namemethyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCCOc1nc2ccc(F)cc2n1-c1cccc(CNc2ccc3c(c2)OCC3CC(=O)OC)c1C
InChIInChI=1S/C28H28FN3O4/c1-4-35-28-31-23-11-8-20(29)13-25(23)32(28)24-7-5-6-18(17(24)2)15-30-21-9-10-22-19(12-27(33)34-3)16-36-26(22)14-21/h5-11,13-14,19,30H,4,12,15-16H2,1-3H3
InChIKeyAFPUWJGFOISNDF-UHFFFAOYSA-N
XLogP5.52
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate
CID 91030783
methyl 2-[(3S)-6-[[3-[4-(2,4-dimethylbenzimidazol-1-yl)-2-methylbenzimidazol-1-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 140586315
methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86667701
methyl 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 77408556
CID 67129175
CID 67129175
methyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 70824870
[(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate
CID 91305418
N-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
CID 123758277
2-[6-[[2-methyl-3-(7-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77185118
2-[(3S)-6-[[(3S)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 88549141
2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid
CID 88548949
methyl 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86667720

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 77185014) is methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate is CCOc1nc2ccc(F)cc2n1-c1cccc(CNc2ccc3c(c2)OCC3CC(=O)OC)c1C.
What is the InChIKey of methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is AFPUWJGFOISNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-4-35-28-31-23-11-8-20(29)13-25(23)32(28)24-7-5-6-18(17(24)2)15-30-21-9-10-22-19(12-27(33)34-3)16-36-26(22)14-21/h5-11,13-14,19,30H,4,12,15-16H2,1-3H3.
What are the key properties of methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 489.55 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 77185014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).