methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate

C25H27ClN2O4 — CID 23661367

IUPACmethyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc(Cl)c(C2OCCO2)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C25H27ClN2O4/c1-3-4-9-21-27-23(26)22(25-31-14-15-32-25)28(21)16-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24(29)30-2/h5-8,10-13,25H,3-4,9,14-16H2,1-2H3
InChIKeyJYOFSZSPZVHXET-UHFFFAOYSA-N
MW454.95 g/mol
LogP5.43
Rot. Bonds8

About methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate

methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 23661367) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
PubChem CID23661367
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Namemethyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc(Cl)c(C2OCCO2)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C25H27ClN2O4/c1-3-4-9-21-27-23(26)22(25-31-14-15-32-25)28(21)16-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24(29)30-2/h5-8,10-13,25H,3-4,9,14-16H2,1-2H3
InChIKeyJYOFSZSPZVHXET-UHFFFAOYSA-N
XLogP5.43
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.95
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 23661550
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 139620016
methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 15698088
5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 70296226
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 87218783
methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate
CID 139633195
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
methyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate
CID 52953263
methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 139751042
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate
CID 54504034

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate (CID 23661367) is methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc(Cl)c(C2OCCO2)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is JYOFSZSPZVHXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-3-4-9-21-27-23(26)22(25-31-14-15-32-25)28(21)16-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24(29)30-2/h5-8,10-13,25H,3-4,9,14-16H2,1-2H3.
What are the key properties of methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate?
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 454.95 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 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-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 23661367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).