2-[3-hydroxy-2-(4-methylphenyl)-3a,4-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetic acid

C18H17N3O3 — CID 67847693

IUPAC2-[3-hydroxy-2-(4-methylphenyl)-3a,4-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetic acid
SMILESCc1ccc(C2=C(CC(=O)O)N3c4ccccc4NC3N2O)cc1
InChIInChI=1S/C18H17N3O3/c1-11-6-8-12(9-7-11)17-15(10-16(22)23)20-14-5-3-2-4-13(14)19-18(20)21(17)24/h2-9,18-19,24H,10H2,1H3,(H,22,23)
InChIKeyRFWROZCJQAUTNI-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.06
Rot. Bonds3

About 2-[3-hydroxy-2-(4-methylphenyl)-3a,4-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetic acid

2-[3-hydroxy-2-(4-methylphenyl)-3a,4-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetic acid (PubChem CID 67847693) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[3-hydroxy-2-(4-methylphenyl)-3a,4-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-hydroxy-2-(4-methylphenyl)-3a,4-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetic acid
PubChem CID67847693
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-[3-hydroxy-2-(4-methylphenyl)-3a,4-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetic acid
SMILESCc1ccc(C2=C(CC(=O)O)N3c4ccccc4NC3N2O)cc1
InChIInChI=1S/C18H17N3O3/c1-11-6-8-12(9-7-11)17-15(10-16(22)23)20-14-5-3-2-4-13(14)19-18(20)21(17)24/h2-9,18-19,24H,10H2,1H3,(H,22,23)
InChIKeyRFWROZCJQAUTNI-UHFFFAOYSA-N
XLogP3.06
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 139239255
CID 139239255
3-[2-Oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid
CID 102589223
2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid
CID 21218659
Ethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-hydroxypropanoate
CID 56976100
Ethyl 3-hydroxy-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate
CID 57218693
2-(1-Phenyl-1,3-diazaspiro[4.5]decan-2-yl)acetic acid
CID 68630953
(3R)-3-(2,3-dihydrobenzimidazol-1-yl)-4-phenylbutanoic acid
CID 69369089
2-[2-[3-(Benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
CID 69468097
3-[1-Oxido-2-oxo-3-(3-phenylpropyl)benzimidazol-1-ium-1-yl]propanoic acid
CID 88757042
3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid
CID 129259966
3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoate
CID 148115068
N-[[4-[(2-oxo-3H-benzimidazol-1-yl)methyl]phenyl]methyl]acetamide
CID 166828672

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-(4-methylphenyl)-3a,4-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[3-hydroxy-2-(4-methylphenyl)-3a,4-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetic acid (CID 67847693) is 2-[3-hydroxy-2-(4-methylphenyl)-3a,4-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-hydroxy-2-(4-methylphenyl)-3a,4-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-hydroxy-2-(4-methylphenyl)-3a,4-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetic acid is Cc1ccc(C2=C(CC(=O)O)N3c4ccccc4NC3N2O)cc1.
What is the InChIKey of 2-[3-hydroxy-2-(4-methylphenyl)-3a,4-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetic acid?
The InChIKey is RFWROZCJQAUTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-6-8-12(9-7-11)17-15(10-16(22)23)20-14-5-3-2-4-13(14)19-18(20)21(17)24/h2-9,18-19,24H,10H2,1H3,(H,22,23).
What are the key properties of 2-[3-hydroxy-2-(4-methylphenyl)-3a,4-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetic acid?
2-[3-hydroxy-2-(4-methylphenyl)-3a,4-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetic acid has a molecular weight of 323.35 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2-(4-methylphenyl)-3a,4-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 67847693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).