5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid

C20H23NO4 — CID 91185005

IUPAC5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid
SMILESCC(C)(C)CNC(=O)c1ccc(-c2ccccc2CO)c(C(=O)O)c1
InChIInChI=1S/C20H23NO4/c1-20(2,3)12-21-18(23)13-8-9-16(17(10-13)19(24)25)15-7-5-4-6-14(15)11-22/h4-10,22H,11-12H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyLAJUQWXLCBDIEO-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.32
Rot. Bonds5

About 5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid

5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid (PubChem CID 91185005) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid
PubChem CID91185005
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid
SMILESCC(C)(C)CNC(=O)c1ccc(-c2ccccc2CO)c(C(=O)O)c1
InChIInChI=1S/C20H23NO4/c1-20(2,3)12-21-18(23)13-8-9-16(17(10-13)19(24)25)15-7-5-4-6-14(15)11-22/h4-10,22H,11-12H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyLAJUQWXLCBDIEO-UHFFFAOYSA-N
XLogP3.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

benzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol
CID 69100469
3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate
CID 160629180
sodium;hydride;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid
CID 173079346
sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide
CID 67535329
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 22626008
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 22626015
3-[4-(2,2-dimethylpropylcarbamoyl)-2-methylphenyl]-6-methylpyridine-2-carboxylic acid
CID 59095928
5-[2-(hydroxymethyl)phenyl]-2-oxo-1H-pyridine-4-carboxylic acid
CID 53222732
5-[[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226494
4-fluoro-2-[2-(hydroxymethyl)phenyl]benzoic acid
CID 53225310
3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide
CID 61167657
1-N-(2,2-dimethylpropyl)-4-N-[2-(ethylaminomethyl)phenyl]benzene-1,4-dicarboxamide
CID 119440330

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid?
The IUPAC name of 5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid (CID 91185005) is 5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid.
What is the SMILES notation for 5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid?
The canonical SMILES for 5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid is CC(C)(C)CNC(=O)c1ccc(-c2ccccc2CO)c(C(=O)O)c1.
What is the InChIKey of 5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid?
The InChIKey is LAJUQWXLCBDIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-20(2,3)12-21-18(23)13-8-9-16(17(10-13)19(24)25)15-7-5-4-6-14(15)11-22/h4-10,22H,11-12H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of 5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid?
5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropylcarbamoyl)-2-[2-(hydroxymethyl)phenyl]benzoic acid is sourced from PubChem (CID 91185005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).