(3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate

C18H19BrO6 — CID 9095645

IUPAC(3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate
SMILESCOc1cc(COC(=O)COc2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C18H19BrO6/c1-21-15-8-12(9-16(22-2)18(15)23-3)10-25-17(20)11-24-14-6-4-13(19)5-7-14/h4-9H,10-11H2,1-3H3
InChIKeyVFTQBCCAVNYRBH-UHFFFAOYSA-N
MW411.25 g/mol
LogP3.60
Rot. Bonds8

About (3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate

(3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate (PubChem CID 9095645) has the molecular formula C18H19BrO6 and a molecular weight of 411.25 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate
PubChem CID9095645
Molecular FormulaC18H19BrO6
Molecular Weight411.25 g/mol
Exact Mass410.04
IUPAC Name(3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate
SMILESCOc1cc(COC(=O)COc2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C18H19BrO6/c1-21-15-8-12(9-16(22-2)18(15)23-3)10-25-17(20)11-24-14-6-4-13(19)5-7-14/h4-9H,10-11H2,1-3H3
InChIKeyVFTQBCCAVNYRBH-UHFFFAOYSA-N
XLogP3.60
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4,5-trimethoxyphenyl)methyl 2-(2-methoxyphenoxy)acetate
CID 18275421
(2-methoxyphenyl) 2-(4-bromophenoxy)acetate
CID 78777315
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(4-chlorophenoxy)acetate
CID 35943053
4-[(3,4,5-trimethoxyphenyl)methoxy]aniline
CID 19626867
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885626
methyl 5-[[2-(4-bromophenoxy)acetyl]oxymethyl]furan-2-carboxylate
CID 2601508
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 7842501
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 40712962
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2357826
methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate
CID 43676782
(4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9140937
(3-fluoro-4-methoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 7843015

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate?
The IUPAC name of (3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate (CID 9095645) is (3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate?
The canonical SMILES for (3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate is COc1cc(COC(=O)COc2ccc(Br)cc2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate?
The InChIKey is VFTQBCCAVNYRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO6/c1-21-15-8-12(9-16(22-2)18(15)23-3)10-25-17(20)11-24-14-6-4-13(19)5-7-14/h4-9H,10-11H2,1-3H3.
What are the key properties of (3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate?
(3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate has a molecular weight of 411.25 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 9095645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).