3-[3-[(3-amino-5-chloro-2-formyloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid

C21H22ClN3O5 — CID 88913687

IUPAC3-[3-[(3-amino-5-chloro-2-formyloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc(N)c2OC=O)c2ccccc21
InChIInChI=1S/C21H22ClN3O5/c1-2-5-15(10-19(27)28)25-18-7-4-3-6-17(18)24(21(25)29)11-13-8-14(22)9-16(23)20(13)30-12-26/h3-4,6-9,12,15H,2,5,10-11,23H2,1H3,(H,27,28)
InChIKeyLXNPXGSZJKXSSS-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.44
Rot. Bonds9

About 3-[3-[(3-amino-5-chloro-2-formyloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid

3-[3-[(3-amino-5-chloro-2-formyloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (PubChem CID 88913687) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is 3-[3-[(3-amino-5-chloro-2-formyloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name3-[3-[(3-amino-5-chloro-2-formyloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
PubChem CID88913687
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Name3-[3-[(3-amino-5-chloro-2-formyloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc(N)c2OC=O)c2ccccc21
InChIInChI=1S/C21H22ClN3O5/c1-2-5-15(10-19(27)28)25-18-7-4-3-6-17(18)24(21(25)29)11-13-8-14(22)9-16(23)20(13)30-12-26/h3-4,6-9,12,15H,2,5,10-11,23H2,1H3,(H,27,28)
InChIKeyLXNPXGSZJKXSSS-UHFFFAOYSA-N
XLogP3.44
TPSA116.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-amino-5-chloro-2-formyloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The IUPAC name of 3-[3-[(3-amino-5-chloro-2-formyloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (CID 88913687) is 3-[3-[(3-amino-5-chloro-2-formyloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.
What is the SMILES notation for 3-[3-[(3-amino-5-chloro-2-formyloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The canonical SMILES for 3-[3-[(3-amino-5-chloro-2-formyloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is CCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc(N)c2OC=O)c2ccccc21.
What is the InChIKey of 3-[3-[(3-amino-5-chloro-2-formyloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The InChIKey is LXNPXGSZJKXSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-2-5-15(10-19(27)28)25-18-7-4-3-6-17(18)24(21(25)29)11-13-8-14(22)9-16(23)20(13)30-12-26/h3-4,6-9,12,15H,2,5,10-11,23H2,1H3,(H,27,28).
What are the key properties of 3-[3-[(3-amino-5-chloro-2-formyloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
3-[3-[(3-amino-5-chloro-2-formyloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid has a molecular weight of 431.88 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-amino-5-chloro-2-formyloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is sourced from PubChem (CID 88913687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).