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

C28H28FN3O4 — CID 91030783

IUPAC[(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate
SMILESCCOc1nc2ccc(F)cc2n1-c1cccc(CNc2ccc3c(c2)OC[C@H]3OC(=O)CC)c1C
InChIInChI=1S/C28H28FN3O4/c1-4-27(33)36-26-16-35-25-14-20(10-11-21(25)26)30-15-18-7-6-8-23(17(18)3)32-24-13-19(29)9-12-22(24)31-28(32)34-5-2/h6-14,26,30H,4-5,15-16H2,1-3H3/t26-/m1/s1
InChIKeyWOLAQIGACLWRMX-AREMUKBSSA-N
MW489.55 g/mol
LogP5.87
Rot. Bonds8

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

[(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate (PubChem CID 91030783) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is [(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate.

Molecular Properties

Compound Name[(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate
PubChem CID91030783
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name[(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate
SMILESCCOc1nc2ccc(F)cc2n1-c1cccc(CNc2ccc3c(c2)OC[C@H]3OC(=O)CC)c1C
InChIInChI=1S/C28H28FN3O4/c1-4-27(33)36-26-16-35-25-14-20(10-11-21(25)26)30-15-18-7-6-8-23(17(18)3)32-24-13-19(29)9-12-22(24)31-28(32)34-5-2/h6-14,26,30H,4-5,15-16H2,1-3H3/t26-/m1/s1
InChIKeyWOLAQIGACLWRMX-AREMUKBSSA-N
XLogP5.87
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 ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 77185014
[(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate
CID 91305418
CID 67129175
CID 67129175
[(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
CID 67129279
[(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
CID 67129252
N-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
CID 123758277
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-[[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
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-[6-[[2-methyl-3-(7-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77185118
1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one
CID 91158412

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate?
The IUPAC name of [(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate (CID 91030783) is [(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate.
What is the SMILES notation for [(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate?
The canonical SMILES for [(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate is CCOc1nc2ccc(F)cc2n1-c1cccc(CNc2ccc3c(c2)OC[C@H]3OC(=O)CC)c1C.
What is the InChIKey of [(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate?
The InChIKey is WOLAQIGACLWRMX-AREMUKBSSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-4-27(33)36-26-16-35-25-14-20(10-11-21(25)26)30-15-18-7-6-8-23(17(18)3)32-24-13-19(29)9-12-22(24)31-28(32)34-5-2/h6-14,26,30H,4-5,15-16H2,1-3H3/t26-/m1/s1.
What are the key properties of [(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate?
[(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate has a molecular weight of 489.55 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate is sourced from PubChem (CID 91030783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).