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

C23H27BrO5 — CID 67153378

IUPACmethyl 4-[1-[4-bromo-3-(1,3-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate
SMILESCOC(=O)c1ccc(C(CC(C)C)Oc2ccc(Br)c(C3OCCCO3)c2)cc1
InChIInChI=1S/C23H27BrO5/c1-15(2)13-21(16-5-7-17(8-6-16)22(25)26-3)29-18-9-10-20(24)19(14-18)23-27-11-4-12-28-23/h5-10,14-15,21,23H,4,11-13H2,1-3H3
InChIKeyZWBYLHWTVPQMAE-UHFFFAOYSA-N
MW463.37 g/mol
LogP5.84
Rot. Bonds7

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

methyl 4-[1-[4-bromo-3-(1,3-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate (PubChem CID 67153378) has the molecular formula C23H27BrO5 and a molecular weight of 463.37 g/mol. Its IUPAC name is methyl 4-[1-[4-bromo-3-(1,3-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[4-bromo-3-(1,3-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate
PubChem CID67153378
Molecular FormulaC23H27BrO5
Molecular Weight463.37 g/mol
Exact Mass462.10
IUPAC Namemethyl 4-[1-[4-bromo-3-(1,3-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate
SMILESCOC(=O)c1ccc(C(CC(C)C)Oc2ccc(Br)c(C3OCCCO3)c2)cc1
InChIInChI=1S/C23H27BrO5/c1-15(2)13-21(16-5-7-17(8-6-16)22(25)26-3)29-18-9-10-20(24)19(14-18)23-27-11-4-12-28-23/h5-10,14-15,21,23H,4,11-13H2,1-3H3
InChIKeyZWBYLHWTVPQMAE-UHFFFAOYSA-N
XLogP5.84
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 ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-bromo-3-(1,3-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate?
The IUPAC name of methyl 4-[1-[4-bromo-3-(1,3-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate (CID 67153378) is methyl 4-[1-[4-bromo-3-(1,3-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate.
What is the SMILES notation for methyl 4-[1-[4-bromo-3-(1,3-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate?
The canonical SMILES for methyl 4-[1-[4-bromo-3-(1,3-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate is COC(=O)c1ccc(C(CC(C)C)Oc2ccc(Br)c(C3OCCCO3)c2)cc1.
What is the InChIKey of methyl 4-[1-[4-bromo-3-(1,3-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate?
The InChIKey is ZWBYLHWTVPQMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrO5/c1-15(2)13-21(16-5-7-17(8-6-16)22(25)26-3)29-18-9-10-20(24)19(14-18)23-27-11-4-12-28-23/h5-10,14-15,21,23H,4,11-13H2,1-3H3.
What are the key properties of methyl 4-[1-[4-bromo-3-(1,3-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate?
methyl 4-[1-[4-bromo-3-(1,3-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate has a molecular weight of 463.37 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-bromo-3-(1,3-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate is sourced from PubChem (CID 67153378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).