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

C44H46Cl2N6O10 — CID 157425636

IUPAC3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
SMILESC.CCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3[nH]c(=O)oc23)c2ccccc21.CCCC(CC(=O)OC)n1c(=O)n(Cc2cc(Cl)cc3[nH]c(=O)oc23)c2ccccc21
InChIInChI=1S/C22H22ClN3O5.C21H20ClN3O5.CH4/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;1-2-5-14(10-18(26)27)25-17-7-4-3-6-16(17)24(21(25)29)11-12-8-13(22)9-15-19(12)30-20(28)23-15;/h4-5,7-10,15H,3,6,11-12H2,1-2H3,(H,24,28);3-4,6-9,14H,2,5,10-11H2,1H3,(H,23,28)(H,26,27);1H4
InChIKeyBPXRCSXLYZMSQS-UHFFFAOYSA-N
MW889.79 g/mol
LogP8.23
Rot. Bonds14

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

3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate (PubChem CID 157425636) has the molecular formula C44H46Cl2N6O10 and a molecular weight of 889.79 g/mol. Its IUPAC name is 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate.

Molecular Properties

Compound Name3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
PubChem CID157425636
Molecular FormulaC44H46Cl2N6O10
Molecular Weight889.79 g/mol
Exact Mass888.27
IUPAC Name3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
SMILESC.CCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3[nH]c(=O)oc23)c2ccccc21.CCCC(CC(=O)OC)n1c(=O)n(Cc2cc(Cl)cc3[nH]c(=O)oc23)c2ccccc21
InChIInChI=1S/C22H22ClN3O5.C21H20ClN3O5.CH4/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;1-2-5-14(10-18(26)27)25-17-7-4-3-6-16(17)24(21(25)29)11-12-8-13(22)9-15-19(12)30-20(28)23-15;/h4-5,7-10,15H,3,6,11-12H2,1-2H3,(H,24,28);3-4,6-9,14H,2,5,10-11H2,1H3,(H,23,28)(H,26,27);1H4
InChIKeyBPXRCSXLYZMSQS-UHFFFAOYSA-N
XLogP8.23
TPSA209.46 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.79
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
The IUPAC name of 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate (CID 157425636) is 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;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 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
The canonical SMILES for 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate is C.CCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3[nH]c(=O)oc23)c2ccccc21.CCCC(CC(=O)OC)n1c(=O)n(Cc2cc(Cl)cc3[nH]c(=O)oc23)c2ccccc21.
What is the InChIKey of 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
The InChIKey is BPXRCSXLYZMSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5.C21H20ClN3O5.CH4/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;1-2-5-14(10-18(26)27)25-17-7-4-3-6-16(17)24(21(25)29)11-12-8-13(22)9-15-19(12)30-20(28)23-15;/h4-5,7-10,15H,3,6,11-12H2,1-2H3,(H,24,28);3-4,6-9,14H,2,5,10-11H2,1H3,(H,23,28)(H,26,27);1H4.
What are the key properties of 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate has a molecular weight of 889.79 g/mol, XLogP of 8.23, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate is sourced from PubChem (CID 157425636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).