methyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate

C23H27BrO5 — CID 67485177

IUPACmethyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)(C)Oc2ccc(Br)c(C3COCCO3)c2)cc1
InChIInChI=1S/C23H27BrO5/c1-23(2,11-10-16-4-6-17(7-5-16)22(25)26-3)29-18-8-9-20(24)19(14-18)21-15-27-12-13-28-21/h4-9,14,21H,10-13,15H2,1-3H3
InChIKeyWXYPJHKVEGELSJ-UHFFFAOYSA-N
MW463.37 g/mol
LogP5.11
Rot. Bonds7

About methyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate

methyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate (PubChem CID 67485177) has the molecular formula C23H27BrO5 and a molecular weight of 463.37 g/mol. Its IUPAC name is methyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate
PubChem CID67485177
Molecular FormulaC23H27BrO5
Molecular Weight463.37 g/mol
Exact Mass462.10
IUPAC Namemethyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)(C)Oc2ccc(Br)c(C3COCCO3)c2)cc1
InChIInChI=1S/C23H27BrO5/c1-23(2,11-10-16-4-6-17(7-5-16)22(25)26-3)29-18-8-9-20(24)19(14-18)21-15-27-12-13-28-21/h4-9,14,21H,10-13,15H2,1-3H3
InChIKeyWXYPJHKVEGELSJ-UHFFFAOYSA-N
XLogP5.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate with MolForge

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Related Compounds

methyl 4-[1-[4-bromo-3-(1,3-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate
CID 67153378
methyl 4-(2-methylbutan-2-yloxy)benzoate
CID 71046237
methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate
CID 170457379
methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate
CID 165390431
methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate
CID 59406157
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
methyl 4-[2-(4-bromophenyl)ethoxy]benzoate
CID 66812433
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate
CID 138466067
methyl 4-[2-(morpholine-3-carbonylamino)ethyl]benzoate
CID 119701381
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate?
The IUPAC name of methyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate (CID 67485177) is methyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate?
The canonical SMILES for methyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate is COC(=O)c1ccc(CCC(C)(C)Oc2ccc(Br)c(C3COCCO3)c2)cc1.
What is the InChIKey of methyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate?
The InChIKey is WXYPJHKVEGELSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrO5/c1-23(2,11-10-16-4-6-17(7-5-16)22(25)26-3)29-18-8-9-20(24)19(14-18)21-15-27-12-13-28-21/h4-9,14,21H,10-13,15H2,1-3H3.
What are the key properties of methyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate?
methyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate has a molecular weight of 463.37 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-bromo-3-(1,4-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate is sourced from PubChem (CID 67485177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).