methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate

C22H31ClN2O4 — CID 54543532

IUPACmethyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(OC(CCCC)C(=O)OC)cc1
InChIInChI=1S/C22H31ClN2O4/c1-4-6-8-19(22(27)28-3)29-17-12-10-16(11-13-17)14-25-18(15-26)21(23)24-20(25)9-7-5-2/h10-13,19,26H,4-9,14-15H2,1-3H3
InChIKeyZEXWRLQQUXRTGM-UHFFFAOYSA-N
MW422.95 g/mol
LogP4.53
Rot. Bonds12

About methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate

methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate (PubChem CID 54543532) has the molecular formula C22H31ClN2O4 and a molecular weight of 422.95 g/mol. Its IUPAC name is methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate
PubChem CID54543532
Molecular FormulaC22H31ClN2O4
Molecular Weight422.95 g/mol
Exact Mass422.20
IUPAC Namemethyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(OC(CCCC)C(=O)OC)cc1
InChIInChI=1S/C22H31ClN2O4/c1-4-6-8-19(22(27)28-3)29-17-12-10-16(11-13-17)14-25-18(15-26)21(23)24-20(25)9-7-5-2/h10-13,19,26H,4-9,14-15H2,1-3H3
InChIKeyZEXWRLQQUXRTGM-UHFFFAOYSA-N
XLogP4.53
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.95
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate
CID 54410468
[2-butyl-5-chloro-3-[[4-(2-iodophenyl)phenyl]methyl]imidazol-4-yl]methanol
CID 19955610
benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate
CID 139613611
methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate
CID 139613589
3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid
CID 10046848
methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate
CID 54225517
5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 15675420
methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate
CID 146594128
methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate
CID 139633195
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid
CID 54133704
tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 15159736

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate?
The IUPAC name of methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate (CID 54543532) is methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate.
What is the SMILES notation for methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate?
The canonical SMILES for methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate is CCCCc1nc(Cl)c(CO)n1Cc1ccc(OC(CCCC)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate?
The InChIKey is ZEXWRLQQUXRTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O4/c1-4-6-8-19(22(27)28-3)29-17-12-10-16(11-13-17)14-25-18(15-26)21(23)24-20(25)9-7-5-2/h10-13,19,26H,4-9,14-15H2,1-3H3.
What are the key properties of methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate?
methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate has a molecular weight of 422.95 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate is sourced from PubChem (CID 54543532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).