dimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate

C30H23ClN2O5 — CID 59267462

IUPACdimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc(C)c1C(=O)OC
InChIInChI=1S/C30H23ClN2O5/c1-17-13-21(14-23(28(34)36-2)27(17)29(35)37-3)38-30-32-25-15-22(24(31)16-26(25)33-30)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-16H,1-3H3,(H,32,33)
InChIKeyUGHNZBNSXXUCOW-UHFFFAOYSA-N
MW526.98 g/mol
LogP7.22
Rot. Bonds6

About dimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate

dimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate (PubChem CID 59267462) has the molecular formula C30H23ClN2O5 and a molecular weight of 526.98 g/mol. Its IUPAC name is dimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate
PubChem CID59267462
Molecular FormulaC30H23ClN2O5
Molecular Weight526.98 g/mol
Exact Mass526.13
IUPAC Namedimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc(C)c1C(=O)OC
InChIInChI=1S/C30H23ClN2O5/c1-17-13-21(14-23(28(34)36-2)27(17)29(35)37-3)38-30-32-25-15-22(24(31)16-26(25)33-30)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-16H,1-3H3,(H,32,33)
InChIKeyUGHNZBNSXXUCOW-UHFFFAOYSA-N
XLogP7.22
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.98
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate (CID 59267462) is dimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate is COC(=O)c1cc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc(C)c1C(=O)OC.
What is the InChIKey of dimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate?
The InChIKey is UGHNZBNSXXUCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O5/c1-17-13-21(14-23(28(34)36-2)27(17)29(35)37-3)38-30-32-25-15-22(24(31)16-26(25)33-30)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-16H,1-3H3,(H,32,33).
What are the key properties of dimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate?
dimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate has a molecular weight of 526.98 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 59267462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).