3-[3-(4-octylphenoxy)-2-oxopropyl]benzimidazole-5-carboxylic acid

C25H30N2O4 — CID 44591640

IUPAC3-[3-(4-octylphenoxy)-2-oxopropyl]benzimidazole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cnc3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C25H30N2O4/c1-2-3-4-5-6-7-8-19-9-12-22(13-10-19)31-17-21(28)16-27-18-26-23-14-11-20(25(29)30)15-24(23)27/h9-15,18H,2-8,16-17H2,1H3,(H,29,30)
InChIKeyUWHDUBNIULVHHP-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.29
Rot. Bonds13

About 3-[3-(4-octylphenoxy)-2-oxopropyl]benzimidazole-5-carboxylic acid

3-[3-(4-octylphenoxy)-2-oxopropyl]benzimidazole-5-carboxylic acid (PubChem CID 44591640) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[3-(4-octylphenoxy)-2-oxopropyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-octylphenoxy)-2-oxopropyl]benzimidazole-5-carboxylic acid
PubChem CID44591640
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name3-[3-(4-octylphenoxy)-2-oxopropyl]benzimidazole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cnc3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C25H30N2O4/c1-2-3-4-5-6-7-8-19-9-12-22(13-10-19)31-17-21(28)16-27-18-26-23-14-11-20(25(29)30)15-24(23)27/h9-15,18H,2-8,16-17H2,1H3,(H,29,30)
InChIKeyUWHDUBNIULVHHP-UHFFFAOYSA-N
XLogP5.29
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Mchb-1
CID 44561533
5-Substituted 1-Phenylbenzimidazole 42
CID 5328532
Ketone, 1-(2-(diethylamino)ethyl)-2-(p-ethoxybenzyl)-5-benzimidazolyl methyl
CID 25957
(2e)-2-(3-Fluoranyl-4-Methoxy-Phenyl)imino-1-[[2-(Trifluoromethyl)phenyl]methyl]-3h-Benzimidazole-5-Carboxylic Acid
CID 25165666
2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25164463
KSP Inhibitor, 4g
CID 25164869
2-(4-ethoxybenzyl)-1-(cyclopentylmethyl)-N,N-diethyl-1H-benzo[d]imidazole-5-carboxamide
CID 24863434
2-(4-ethoxybenzyl)-N,N-diethyl-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 44561005
1-{4-[2-(1H-benzimidazol-1-yl)ethoxy]phenyl}-1-propanone hydrochloride
CID 2965954
1-{4-[2-(1H-benzimidazol-1-yl)ethoxy]phenyl}ethanone
CID 583208
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 490759
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-octylphenoxy)-2-oxopropyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[3-(4-octylphenoxy)-2-oxopropyl]benzimidazole-5-carboxylic acid (CID 44591640) is 3-[3-(4-octylphenoxy)-2-oxopropyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(4-octylphenoxy)-2-oxopropyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(4-octylphenoxy)-2-oxopropyl]benzimidazole-5-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2cnc3ccc(C(=O)O)cc32)cc1.
What is the InChIKey of 3-[3-(4-octylphenoxy)-2-oxopropyl]benzimidazole-5-carboxylic acid?
The InChIKey is UWHDUBNIULVHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-2-3-4-5-6-7-8-19-9-12-22(13-10-19)31-17-21(28)16-27-18-26-23-14-11-20(25(29)30)15-24(23)27/h9-15,18H,2-8,16-17H2,1H3,(H,29,30).
What are the key properties of 3-[3-(4-octylphenoxy)-2-oxopropyl]benzimidazole-5-carboxylic acid?
3-[3-(4-octylphenoxy)-2-oxopropyl]benzimidazole-5-carboxylic acid has a molecular weight of 422.53 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-octylphenoxy)-2-oxopropyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 44591640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).