4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

C30H38ClN3O5 — CID 123404235

IUPAC4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc(Cl)cc2)ccc1OCCn1c(O)cn(C)c1=O
InChIInChI=1S/C30H38ClN3O5/c1-20-16-23(6-13-27(20)39-15-14-34-28(35)19-32(3)30(34)38)18-33(21(2)24-9-11-26(31)12-10-24)17-22-4-7-25(8-5-22)29(36)37/h6,9-13,16,19,21-22,25,35H,4-5,7-8,14-15,17-18H2,1-3H3,(H,36,37)
InChIKeyHQAUQBGSTYMBPP-UHFFFAOYSA-N
MW556.10 g/mol
LogP5.39
Rot. Bonds11

About 4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 123404235) has the molecular formula C30H38ClN3O5 and a molecular weight of 556.10 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID123404235
Molecular FormulaC30H38ClN3O5
Molecular Weight556.10 g/mol
Exact Mass555.25
IUPAC Name4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc(Cl)cc2)ccc1OCCn1c(O)cn(C)c1=O
InChIInChI=1S/C30H38ClN3O5/c1-20-16-23(6-13-27(20)39-15-14-34-28(35)19-32(3)30(34)38)18-33(21(2)24-9-11-26(31)12-10-24)17-22-4-7-25(8-5-22)29(36)37/h6,9-13,16,19,21-22,25,35H,4-5,7-8,14-15,17-18H2,1-3H3,(H,36,37)
InChIKeyHQAUQBGSTYMBPP-UHFFFAOYSA-N
XLogP5.39
TPSA96.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.10
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 123404235) is 4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc(Cl)cc2)ccc1OCCn1c(O)cn(C)c1=O.
What is the InChIKey of 4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HQAUQBGSTYMBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O5/c1-20-16-23(6-13-27(20)39-15-14-34-28(35)19-32(3)30(34)38)18-33(21(2)24-9-11-26(31)12-10-24)17-22-4-7-25(8-5-22)29(36)37/h6,9-13,16,19,21-22,25,35H,4-5,7-8,14-15,17-18H2,1-3H3,(H,36,37).
What are the key properties of 4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 556.10 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123404235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).