2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid

C30H29N3O3 — CID 86281920

IUPAC2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid
SMILESCc1cccc(Cn2c(CC(C)(C)C(=O)O)nc3cc(OCc4ccc5ccccc5n4)ccc32)c1
InChIInChI=1S/C30H29N3O3/c1-20-7-6-8-21(15-20)18-33-27-14-13-24(16-26(27)32-28(33)17-30(2,3)29(34)35)36-19-23-12-11-22-9-4-5-10-25(22)31-23/h4-16H,17-19H2,1-3H3,(H,34,35)
InChIKeyPRRRJVZAHYGWJG-UHFFFAOYSA-N
MW479.58 g/mol
LogP6.17
Rot. Bonds8

About 2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid

2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid (PubChem CID 86281920) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid
PubChem CID86281920
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid
SMILESCc1cccc(Cn2c(CC(C)(C)C(=O)O)nc3cc(OCc4ccc5ccccc5n4)ccc32)c1
InChIInChI=1S/C30H29N3O3/c1-20-7-6-8-21(15-20)18-33-27-14-13-24(16-26(27)32-28(33)17-30(2,3)29(34)35)36-19-23-12-11-22-9-4-5-10-25(22)31-23/h4-16H,17-19H2,1-3H3,(H,34,35)
InChIKeyPRRRJVZAHYGWJG-UHFFFAOYSA-N
XLogP6.17
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid (CID 86281920) is 2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid is Cc1cccc(Cn2c(CC(C)(C)C(=O)O)nc3cc(OCc4ccc5ccccc5n4)ccc32)c1.
What is the InChIKey of 2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid?
The InChIKey is PRRRJVZAHYGWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-20-7-6-8-21(15-20)18-33-27-14-13-24(16-26(27)32-28(33)17-30(2,3)29(34)35)36-19-23-12-11-22-9-4-5-10-25(22)31-23/h4-16H,17-19H2,1-3H3,(H,34,35).
What are the key properties of 2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid?
2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid has a molecular weight of 479.58 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 86281920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).