3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid

C16H20N2O5 — CID 158875764

IUPAC3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)CCCn1c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C16H20N2O5/c1-16(2,3)23-13(19)5-4-8-18-12-9-10(14(20)21)6-7-11(12)17-15(18)22/h6-7,9H,4-5,8H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyJCKJEXBUJPYCBV-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.15
Rot. Bonds5

About 3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid

3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid (PubChem CID 158875764) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
PubChem CID158875764
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)CCCn1c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C16H20N2O5/c1-16(2,3)23-13(19)5-4-8-18-12-9-10(14(20)21)6-7-11(12)17-15(18)22/h6-7,9H,4-5,8H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyJCKJEXBUJPYCBV-UHFFFAOYSA-N
XLogP2.15
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
CID 652224
2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
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2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
CID 780757
4-[(2R)-2-(Aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-YL]-3-[(1-ethylpropyl)amino]benzoic acid
CID 449034
4-(Acetylamino)-3-aminobenzoic acid
CID 446367
3-Guanidino-4-(2-oxopyrrolidin-1-yl)benzoic acid
CID 506045
4-oxo-1H,2H,3H,3aH,4H,5H-pyrrolo(1,2-a)quinoxaline-7-carboxylic acid
CID 2766152
3,4-Bis(butyrylamino)benzoic acid
CID 774749
4-(3-{(S)-2-Methyl-1-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-ureido)-benzoic acid
CID 44298967
3-Amino-4-(ethylamino)benzoic acid
CID 854428

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid (CID 158875764) is 3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)CCCn1c(=O)[nH]c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The InChIKey is JCKJEXBUJPYCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-16(2,3)23-13(19)5-4-8-18-12-9-10(14(20)21)6-7-11(12)17-15(18)22/h6-7,9H,4-5,8H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 158875764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).