4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid

C29H23Br2F3N2O4S — CID 118455170

IUPAC4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid
SMILESCOc1cc(C2CCCc3nc(SCc4c(F)cc(C(=O)O)cc4F)n(-c4ccc(F)cc4)c32)c(Br)c(Br)c1OC
InChIInChI=1S/C29H23Br2F3N2O4S/c1-39-23-12-18(24(30)25(31)27(23)40-2)17-4-3-5-22-26(17)36(16-8-6-15(32)7-9-16)29(35-22)41-13-19-20(33)10-14(28(37)38)11-21(19)34/h6-12,17H,3-5,13H2,1-2H3,(H,37,38)
InChIKeyDLABAYQEELADMZ-UHFFFAOYSA-N
MW712.38 g/mol
LogP8.29
Rot. Bonds8

About 4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid

4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid (PubChem CID 118455170) has the molecular formula C29H23Br2F3N2O4S and a molecular weight of 712.38 g/mol. Its IUPAC name is 4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid
PubChem CID118455170
Molecular FormulaC29H23Br2F3N2O4S
Molecular Weight712.38 g/mol
Exact Mass709.97
IUPAC Name4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid
SMILESCOc1cc(C2CCCc3nc(SCc4c(F)cc(C(=O)O)cc4F)n(-c4ccc(F)cc4)c32)c(Br)c(Br)c1OC
InChIInChI=1S/C29H23Br2F3N2O4S/c1-39-23-12-18(24(30)25(31)27(23)40-2)17-4-3-5-22-26(17)36(16-8-6-15(32)7-9-16)29(35-22)41-13-19-20(33)10-14(28(37)38)11-21(19)34/h6-12,17H,3-5,13H2,1-2H3,(H,37,38)
InChIKeyDLABAYQEELADMZ-UHFFFAOYSA-N
XLogP8.29
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.38
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid (CID 118455170) is 4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid is COc1cc(C2CCCc3nc(SCc4c(F)cc(C(=O)O)cc4F)n(-c4ccc(F)cc4)c32)c(Br)c(Br)c1OC.
What is the InChIKey of 4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid?
The InChIKey is DLABAYQEELADMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Br2F3N2O4S/c1-39-23-12-18(24(30)25(31)27(23)40-2)17-4-3-5-22-26(17)36(16-8-6-15(32)7-9-16)29(35-22)41-13-19-20(33)10-14(28(37)38)11-21(19)34/h6-12,17H,3-5,13H2,1-2H3,(H,37,38).
What are the key properties of 4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid?
4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid has a molecular weight of 712.38 g/mol, XLogP of 8.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2,3-dibromo-4,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 118455170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).