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

C21H20ClN3O5 — CID 59497426

IUPAC3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3[nH]c(=O)oc23)c2ccccc21
InChIInChI=1S/C21H20ClN3O5/c1-2-5-14(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/h3-4,6-9,14H,2,5,10-11H2,1H3,(H,23,28)(H,26,27)
InChIKeyZCIJCKNGYCPTSY-UHFFFAOYSA-N
MW429.86 g/mol
LogP3.76
Rot. Bonds7

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

3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (PubChem CID 59497426) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 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.

Molecular Properties

Compound Name3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
PubChem CID59497426
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Name3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3[nH]c(=O)oc23)c2ccccc21
InChIInChI=1S/C21H20ClN3O5/c1-2-5-14(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/h3-4,6-9,14H,2,5,10-11H2,1H3,(H,23,28)(H,26,27)
InChIKeyZCIJCKNGYCPTSY-UHFFFAOYSA-N
XLogP3.76
TPSA110.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (CID 59497426) is 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.
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?
The canonical SMILES for 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is CCCC(CC(=O)O)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?
The InChIKey is ZCIJCKNGYCPTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5/c1-2-5-14(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/h3-4,6-9,14H,2,5,10-11H2,1H3,(H,23,28)(H,26,27).
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?
3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid has a molecular weight of 429.86 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 59497426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).