2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid

C22H30N2O4 — CID 70432647

IUPAC2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid
SMILESCCCCCCCCCC(COC(=O)c1ccccc1C(=O)O)c1ncc[nH]1
InChIInChI=1S/C22H30N2O4/c1-2-3-4-5-6-7-8-11-17(20-23-14-15-24-20)16-28-22(27)19-13-10-9-12-18(19)21(25)26/h9-10,12-15,17H,2-8,11,16H2,1H3,(H,23,24)(H,25,26)
InChIKeyPBRCFLZHLASZBM-UHFFFAOYSA-N
MW386.49 g/mol
LogP5.19
Rot. Bonds13

About 2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid

2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid (PubChem CID 70432647) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid
PubChem CID70432647
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid
SMILESCCCCCCCCCC(COC(=O)c1ccccc1C(=O)O)c1ncc[nH]1
InChIInChI=1S/C22H30N2O4/c1-2-3-4-5-6-7-8-11-17(20-23-14-15-24-20)16-28-22(27)19-13-10-9-12-18(19)21(25)26/h9-10,12-15,17H,2-8,11,16H2,1H3,(H,23,24)(H,25,26)
InChIKeyPBRCFLZHLASZBM-UHFFFAOYSA-N
XLogP5.19
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
decane;phthalic acid
CID 158763790
bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
CID 175367471
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
2-(1H-imidazol-2-yloxycarbonyl)benzoic acid
CID 57259829
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-tridecan-7-ylbenzene-1,3-dicarboxylic acid
CID 174717737

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid?
The IUPAC name of 2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid (CID 70432647) is 2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid is CCCCCCCCCC(COC(=O)c1ccccc1C(=O)O)c1ncc[nH]1.
What is the InChIKey of 2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid?
The InChIKey is PBRCFLZHLASZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-2-3-4-5-6-7-8-11-17(20-23-14-15-24-20)16-28-22(27)19-13-10-9-12-18(19)21(25)26/h9-10,12-15,17H,2-8,11,16H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid?
2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid has a molecular weight of 386.49 g/mol, XLogP of 5.19, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-2-yl)undecoxycarbonyl]benzoic acid is sourced from PubChem (CID 70432647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).