methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate

C22H22ClN3O5 — CID 59497418

IUPACmethyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
SMILESCCCC(CC(=O)OC)n1c(=O)n(Cc2cc(Cl)cc3[nH]c(=O)oc23)c2ccccc21
InChIInChI=1S/C22H22ClN3O5/c1-3-6-15(11-19(27)30-2)26-18-8-5-4-7-17(18)25(22(26)29)12-13-9-14(23)10-16-20(13)31-21(28)24-16/h4-5,7-10,15H,3,6,11-12H2,1-2H3,(H,24,28)
InChIKeyUTQMIFFEFDASMY-UHFFFAOYSA-N
MW443.89 g/mol
LogP3.84
Rot. Bonds7

About methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate

methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate (PubChem CID 59497418) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
PubChem CID59497418
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Namemethyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
SMILESCCCC(CC(=O)OC)n1c(=O)n(Cc2cc(Cl)cc3[nH]c(=O)oc23)c2ccccc21
InChIInChI=1S/C22H22ClN3O5/c1-3-6-15(11-19(27)30-2)26-18-8-5-4-7-17(18)25(22(26)29)12-13-9-14(23)10-16-20(13)31-21(28)24-16/h4-5,7-10,15H,3,6,11-12H2,1-2H3,(H,24,28)
InChIKeyUTQMIFFEFDASMY-UHFFFAOYSA-N
XLogP3.84
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
The IUPAC name of methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate (CID 59497418) is methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate.
What is the SMILES notation for methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
The canonical SMILES for methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate is CCCC(CC(=O)OC)n1c(=O)n(Cc2cc(Cl)cc3[nH]c(=O)oc23)c2ccccc21.
What is the InChIKey of methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
The InChIKey is UTQMIFFEFDASMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-3-6-15(11-19(27)30-2)26-18-8-5-4-7-17(18)25(22(26)29)12-13-9-14(23)10-16-20(13)31-21(28)24-16/h4-5,7-10,15H,3,6,11-12H2,1-2H3,(H,24,28).
What are the key properties of methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate has a molecular weight of 443.89 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate is sourced from PubChem (CID 59497418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).