6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid

C28H29N3O4 — CID 58073750

IUPAC6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCCCN5CCOCC5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C28H29N3O4/c1-19-17-24(28(32)33)26-25(18-19)29-27(30-26)22-5-3-20(4-6-22)21-7-9-23(10-8-21)35-14-2-11-31-12-15-34-16-13-31/h3-10,17-18H,2,11-16H2,1H3,(H,29,30)(H,32,33)
InChIKeyPZEIDKUWXATULH-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.00
Rot. Bonds8

About 6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid

6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073750) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID58073750
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCCCN5CCOCC5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C28H29N3O4/c1-19-17-24(28(32)33)26-25(18-19)29-27(30-26)22-5-3-20(4-6-22)21-7-9-23(10-8-21)35-14-2-11-31-12-15-34-16-13-31/h3-10,17-18H,2,11-16H2,1H3,(H,29,30)(H,32,33)
InChIKeyPZEIDKUWXATULH-UHFFFAOYSA-N
XLogP5.00
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (CID 58073750) is 6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCCCN5CCOCC5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is PZEIDKUWXATULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-19-17-24(28(32)33)26-25(18-19)29-27(30-26)22-5-3-20(4-6-22)21-7-9-23(10-8-21)35-14-2-11-31-12-15-34-16-13-31/h3-10,17-18H,2,11-16H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?
6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 471.56 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).