1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium

C23H21ClN3O3+ — CID 59267709

IUPAC1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium
SMILESCc1ccc(Oc2nc3cc(-c4ccc(C(C)[NH3+])cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C23H20ClN3O3/c1-12-3-8-16(9-17(12)22(28)29)30-23-26-20-10-18(19(24)11-21(20)27-23)15-6-4-14(5-7-15)13(2)25/h3-11,13H,25H2,1-2H3,(H,26,27)(H,28,29)/p+1
InChIKeyRDILDFPNLIXNLI-UHFFFAOYSA-O
MW422.89 g/mol
LogP4.99
Rot. Bonds5

About 1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium

1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium (PubChem CID 59267709) has the molecular formula C23H21ClN3O3+ and a molecular weight of 422.89 g/mol. Its IUPAC name is 1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium.

Molecular Properties

Compound Name1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium
PubChem CID59267709
Molecular FormulaC23H21ClN3O3+
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium
SMILESCc1ccc(Oc2nc3cc(-c4ccc(C(C)[NH3+])cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C23H20ClN3O3/c1-12-3-8-16(9-17(12)22(28)29)30-23-26-20-10-18(19(24)11-21(20)27-23)15-6-4-14(5-7-15)13(2)25/h3-11,13H,25H2,1-2H3,(H,26,27)(H,28,29)/p+1
InChIKeyRDILDFPNLIXNLI-UHFFFAOYSA-O
XLogP4.99
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium?
The IUPAC name of 1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium (CID 59267709) is 1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium.
What is the SMILES notation for 1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium?
The canonical SMILES for 1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium is Cc1ccc(Oc2nc3cc(-c4ccc(C(C)[NH3+])cc4)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium?
The InChIKey is RDILDFPNLIXNLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20ClN3O3/c1-12-3-8-16(9-17(12)22(28)29)30-23-26-20-10-18(19(24)11-21(20)27-23)15-6-4-14(5-7-15)13(2)25/h3-11,13H,25H2,1-2H3,(H,26,27)(H,28,29)/p+1.
What are the key properties of 1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium?
1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium has a molecular weight of 422.89 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium is sourced from PubChem (CID 59267709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).