2-[2-(4-bromophenyl)ethoxy]acetic acid;methyl 2-[3-(3,4-dimethoxyphenyl)propoxy]acetate

C24H31BrO8 — CID 143564085

IUPAC2-[2-(4-bromophenyl)ethoxy]acetic acid;methyl 2-[3-(3,4-dimethoxyphenyl)propoxy]acetate
SMILESCOC(=O)COCCCc1ccc(OC)c(OC)c1.O=C(O)COCCc1ccc(Br)cc1
InChIInChI=1S/C14H20O5.C10H11BrO3/c1-16-12-7-6-11(9-13(12)17-2)5-4-8-19-10-14(15)18-3;11-9-3-1-8(2-4-9)5-6-14-7-10(12)13/h6-7,9H,4-5,8,10H2,1-3H3;1-4H,5-7H2,(H,12,13)
InChIKeyLJPQXCUFQAKCDX-UHFFFAOYSA-N
MW527.41 g/mol
LogP3.92
Rot. Bonds13

About 2-[2-(4-bromophenyl)ethoxy]acetic acid;methyl 2-[3-(3,4-dimethoxyphenyl)propoxy]acetate

2-[2-(4-bromophenyl)ethoxy]acetic acid;methyl 2-[3-(3,4-dimethoxyphenyl)propoxy]acetate (PubChem CID 143564085) has the molecular formula C24H31BrO8 and a molecular weight of 527.41 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)ethoxy]acetic acid;methyl 2-[3-(3,4-dimethoxyphenyl)propoxy]acetate.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)ethoxy]acetic acid;methyl 2-[3-(3,4-dimethoxyphenyl)propoxy]acetate
PubChem CID143564085
Molecular FormulaC24H31BrO8
Molecular Weight527.41 g/mol
Exact Mass526.12
IUPAC Name2-[2-(4-bromophenyl)ethoxy]acetic acid;methyl 2-[3-(3,4-dimethoxyphenyl)propoxy]acetate
SMILESCOC(=O)COCCCc1ccc(OC)c(OC)c1.O=C(O)COCCc1ccc(Br)cc1
InChIInChI=1S/C14H20O5.C10H11BrO3/c1-16-12-7-6-11(9-13(12)17-2)5-4-8-19-10-14(15)18-3;11-9-3-1-8(2-4-9)5-6-14-7-10(12)13/h6-7,9H,4-5,8,10H2,1-3H3;1-4H,5-7H2,(H,12,13)
InChIKeyLJPQXCUFQAKCDX-UHFFFAOYSA-N
XLogP3.92
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
2-[(3,4-dimethoxyphenyl)methoxy]acetic acid
CID 10727925
(2R)-2-(4-bromophenoxy)-N-[3-(3,4-dimethoxyphenyl)propyl]propanamide
CID 95091668
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
2-[2-[4-[(2,5-difluorophenyl)methoxy]-3-methoxyphenyl]ethoxy]acetic acid
CID 89482793
4-(3-hydroperoxypropyl)-1,2-dimethoxybenzene
CID 166514951
3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121193
methyl 2-(5-bromo-2-methoxyphenoxy)acetate
CID 178201298
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
2-(4-heptyl-2-methoxyphenoxy)acetic acid
CID 154352108
[4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate
CID 156696041
1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108908706

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)ethoxy]acetic acid;methyl 2-[3-(3,4-dimethoxyphenyl)propoxy]acetate?
The IUPAC name of 2-[2-(4-bromophenyl)ethoxy]acetic acid;methyl 2-[3-(3,4-dimethoxyphenyl)propoxy]acetate (CID 143564085) is 2-[2-(4-bromophenyl)ethoxy]acetic acid;methyl 2-[3-(3,4-dimethoxyphenyl)propoxy]acetate.
What is the SMILES notation for 2-[2-(4-bromophenyl)ethoxy]acetic acid;methyl 2-[3-(3,4-dimethoxyphenyl)propoxy]acetate?
The canonical SMILES for 2-[2-(4-bromophenyl)ethoxy]acetic acid;methyl 2-[3-(3,4-dimethoxyphenyl)propoxy]acetate is COC(=O)COCCCc1ccc(OC)c(OC)c1.O=C(O)COCCc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)ethoxy]acetic acid;methyl 2-[3-(3,4-dimethoxyphenyl)propoxy]acetate?
The InChIKey is LJPQXCUFQAKCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5.C10H11BrO3/c1-16-12-7-6-11(9-13(12)17-2)5-4-8-19-10-14(15)18-3;11-9-3-1-8(2-4-9)5-6-14-7-10(12)13/h6-7,9H,4-5,8,10H2,1-3H3;1-4H,5-7H2,(H,12,13).
What are the key properties of 2-[2-(4-bromophenyl)ethoxy]acetic acid;methyl 2-[3-(3,4-dimethoxyphenyl)propoxy]acetate?
2-[2-(4-bromophenyl)ethoxy]acetic acid;methyl 2-[3-(3,4-dimethoxyphenyl)propoxy]acetate has a molecular weight of 527.41 g/mol, XLogP of 3.92, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)ethoxy]acetic acid;methyl 2-[3-(3,4-dimethoxyphenyl)propoxy]acetate is sourced from PubChem (CID 143564085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).