4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene

C20H25BrO6 — CID 71575587

IUPAC4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene
SMILESCOCO[C@H](c1ccc(OC)c(OC)c1)[C@@H](C)Oc1ccc(Br)cc1OC
InChIInChI=1S/C20H25BrO6/c1-13(27-17-9-7-15(21)11-19(17)25-5)20(26-12-22-2)14-6-8-16(23-3)18(10-14)24-4/h6-11,13,20H,12H2,1-5H3/t13-,20+/m1/s1
InChIKeyRQTAFDKKRNKKTR-XCLFUZPHSA-N
MW441.32 g/mol
LogP4.60
Rot. Bonds10

About 4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene

4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene (PubChem CID 71575587) has the molecular formula C20H25BrO6 and a molecular weight of 441.32 g/mol. Its IUPAC name is 4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene.

Molecular Properties

Compound Name4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene
PubChem CID71575587
Molecular FormulaC20H25BrO6
Molecular Weight441.32 g/mol
Exact Mass440.08
IUPAC Name4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene
SMILESCOCO[C@H](c1ccc(OC)c(OC)c1)[C@@H](C)Oc1ccc(Br)cc1OC
InChIInChI=1S/C20H25BrO6/c1-13(27-17-9-7-15(21)11-19(17)25-5)20(26-12-22-2)14-6-8-16(23-3)18(10-14)24-4/h6-11,13,20H,12H2,1-5H3/t13-,20+/m1/s1
InChIKeyRQTAFDKKRNKKTR-XCLFUZPHSA-N
XLogP4.60
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene?
The IUPAC name of 4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene (CID 71575587) is 4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene.
What is the SMILES notation for 4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene?
The canonical SMILES for 4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene is COCO[C@H](c1ccc(OC)c(OC)c1)[C@@H](C)Oc1ccc(Br)cc1OC.
What is the InChIKey of 4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene?
The InChIKey is RQTAFDKKRNKKTR-XCLFUZPHSA-N. The full InChI is InChI=1S/C20H25BrO6/c1-13(27-17-9-7-15(21)11-19(17)25-5)20(26-12-22-2)14-6-8-16(23-3)18(10-14)24-4/h6-11,13,20H,12H2,1-5H3/t13-,20+/m1/s1.
What are the key properties of 4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene?
4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene has a molecular weight of 441.32 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene is sourced from PubChem (CID 71575587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).