6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid

C25H30N2O4 — CID 138488028

IUPAC6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
SMILESCOc1ccc(-c2ncc(C)n2Cc2ccccc2OCCCC(C)CC(=O)O)cc1
InChIInChI=1S/C25H30N2O4/c1-18(15-24(28)29)7-6-14-31-23-9-5-4-8-21(23)17-27-19(2)16-26-25(27)20-10-12-22(30-3)13-11-20/h4-5,8-13,16,18H,6-7,14-15,17H2,1-3H3,(H,28,29)
InChIKeyDJOJPFQCEJHHST-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.19
Rot. Bonds11

About 6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid

6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (PubChem CID 138488028) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid.

Molecular Properties

Compound Name6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
PubChem CID138488028
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
SMILESCOc1ccc(-c2ncc(C)n2Cc2ccccc2OCCCC(C)CC(=O)O)cc1
InChIInChI=1S/C25H30N2O4/c1-18(15-24(28)29)7-6-14-31-23-9-5-4-8-21(23)17-27-19(2)16-26-25(27)20-10-12-22(30-3)13-11-20/h4-5,8-13,16,18H,6-7,14-15,17H2,1-3H3,(H,28,29)
InChIKeyDJOJPFQCEJHHST-UHFFFAOYSA-N
XLogP5.19
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.19
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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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The IUPAC name of 6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (CID 138488028) is 6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid.
What is the SMILES notation for 6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The canonical SMILES for 6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid is COc1ccc(-c2ncc(C)n2Cc2ccccc2OCCCC(C)CC(=O)O)cc1.
What is the InChIKey of 6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The InChIKey is DJOJPFQCEJHHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-18(15-24(28)29)7-6-14-31-23-9-5-4-8-21(23)17-27-19(2)16-26-25(27)20-10-12-22(30-3)13-11-20/h4-5,8-13,16,18H,6-7,14-15,17H2,1-3H3,(H,28,29).
What are the key properties of 6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid has a molecular weight of 422.53 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid is sourced from PubChem (CID 138488028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).