methyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate

C33H31BrO8 — CID 89180760

IUPACmethyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)OC(C(Br)c1ccc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)c1)O2
InChIInChI=1S/C33H31BrO8/c1-36-25-10-4-21(5-11-25)19-39-27-15-9-24(18-29(27)40-20-22-6-12-26(37-2)13-7-22)32(34)33-41-28-14-8-23(16-30(28)42-33)17-31(35)38-3/h4-16,18,32-33H,17,19-20H2,1-3H3
InChIKeyQSLFTZMYUAJVTR-UHFFFAOYSA-N
MW635.51 g/mol
LogP6.81
Rot. Bonds12

About methyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate

methyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate (PubChem CID 89180760) has the molecular formula C33H31BrO8 and a molecular weight of 635.51 g/mol. Its IUPAC name is methyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate
PubChem CID89180760
Molecular FormulaC33H31BrO8
Molecular Weight635.51 g/mol
Exact Mass634.12
IUPAC Namemethyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)OC(C(Br)c1ccc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)c1)O2
InChIInChI=1S/C33H31BrO8/c1-36-25-10-4-21(5-11-25)19-39-27-15-9-24(18-29(27)40-20-22-6-12-26(37-2)13-7-22)32(34)33-41-28-14-8-23(16-30(28)42-33)17-31(35)38-3/h4-16,18,32-33H,17,19-20H2,1-3H3
InChIKeyQSLFTZMYUAJVTR-UHFFFAOYSA-N
XLogP6.81
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.51
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate?
The IUPAC name of methyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate (CID 89180760) is methyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate is COC(=O)Cc1ccc2c(c1)OC(C(Br)c1ccc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)c1)O2.
What is the InChIKey of methyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate?
The InChIKey is QSLFTZMYUAJVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrO8/c1-36-25-10-4-21(5-11-25)19-39-27-15-9-24(18-29(27)40-20-22-6-12-26(37-2)13-7-22)32(34)33-41-28-14-8-23(16-30(28)42-33)17-31(35)38-3/h4-16,18,32-33H,17,19-20H2,1-3H3.
What are the key properties of methyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate?
methyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate has a molecular weight of 635.51 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-bromomethyl]-1,3-benzodioxol-5-yl]acetate is sourced from PubChem (CID 89180760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).