3-[3-[(2,5-dimethyl-3-propan-2-yloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid

C25H32N2O4 — CID 59497317

IUPAC3-[3-[(2,5-dimethyl-3-propan-2-yloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cc(C)cc(OC(C)C)c2C)c2ccccc21
InChIInChI=1S/C25H32N2O4/c1-6-9-20(14-24(28)29)27-22-11-8-7-10-21(22)26(25(27)30)15-19-12-17(4)13-23(18(19)5)31-16(2)3/h7-8,10-13,16,20H,6,9,14-15H2,1-5H3,(H,28,29)
InChIKeyAKMVTAMOTQTTNT-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.07
Rot. Bonds9

About 3-[3-[(2,5-dimethyl-3-propan-2-yloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid

3-[3-[(2,5-dimethyl-3-propan-2-yloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (PubChem CID 59497317) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-[3-[(2,5-dimethyl-3-propan-2-yloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name3-[3-[(2,5-dimethyl-3-propan-2-yloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
PubChem CID59497317
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name3-[3-[(2,5-dimethyl-3-propan-2-yloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cc(C)cc(OC(C)C)c2C)c2ccccc21
InChIInChI=1S/C25H32N2O4/c1-6-9-20(14-24(28)29)27-22-11-8-7-10-21(22)26(25(27)30)15-19-12-17(4)13-23(18(19)5)31-16(2)3/h7-8,10-13,16,20H,6,9,14-15H2,1-5H3,(H,28,29)
InChIKeyAKMVTAMOTQTTNT-UHFFFAOYSA-N
XLogP5.07
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 59497531
methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
CID 59497612
3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 70275395
3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid
CID 25126550
3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
CID 157425636
ethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
CID 59497273
3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid
CID 70277464
3-[3-[(4-methyl-2,3-dihydro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 70278791
3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 70279067
1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one
CID 123225968
tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane
CID 158192953
(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
CID 59497444

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,5-dimethyl-3-propan-2-yloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The IUPAC name of 3-[3-[(2,5-dimethyl-3-propan-2-yloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (CID 59497317) is 3-[3-[(2,5-dimethyl-3-propan-2-yloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.
What is the SMILES notation for 3-[3-[(2,5-dimethyl-3-propan-2-yloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The canonical SMILES for 3-[3-[(2,5-dimethyl-3-propan-2-yloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is CCCC(CC(=O)O)n1c(=O)n(Cc2cc(C)cc(OC(C)C)c2C)c2ccccc21.
What is the InChIKey of 3-[3-[(2,5-dimethyl-3-propan-2-yloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The InChIKey is AKMVTAMOTQTTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-6-9-20(14-24(28)29)27-22-11-8-7-10-21(22)26(25(27)30)15-19-12-17(4)13-23(18(19)5)31-16(2)3/h7-8,10-13,16,20H,6,9,14-15H2,1-5H3,(H,28,29).
What are the key properties of 3-[3-[(2,5-dimethyl-3-propan-2-yloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
3-[3-[(2,5-dimethyl-3-propan-2-yloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid has a molecular weight of 424.54 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,5-dimethyl-3-propan-2-yloxyphenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is sourced from PubChem (CID 59497317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).