2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid

C24H21Br2NO6 — CID 23648134

IUPAC2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
SMILESCOc1ccc(CCNC(=O)c2cc(Oc3c(Br)cc(CC(=O)O)cc3Br)ccc2O)cc1
InChIInChI=1S/C24H21Br2NO6/c1-32-16-4-2-14(3-5-16)8-9-27-24(31)18-13-17(6-7-21(18)28)33-23-19(25)10-15(11-20(23)26)12-22(29)30/h2-7,10-11,13,28H,8-9,12H2,1H3,(H,27,31)(H,29,30)
InChIKeyDIKMHXCTJKLLMY-UHFFFAOYSA-N
MW579.24 g/mol
LogP5.32
Rot. Bonds9

About 2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid (PubChem CID 23648134) has the molecular formula C24H21Br2NO6 and a molecular weight of 579.24 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
PubChem CID23648134
Molecular FormulaC24H21Br2NO6
Molecular Weight579.24 g/mol
Exact Mass576.97
IUPAC Name2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
SMILESCOc1ccc(CCNC(=O)c2cc(Oc3c(Br)cc(CC(=O)O)cc3Br)ccc2O)cc1
InChIInChI=1S/C24H21Br2NO6/c1-32-16-4-2-14(3-5-16)8-9-27-24(31)18-13-17(6-7-21(18)28)33-23-19(25)10-15(11-20(23)26)12-22(29)30/h2-7,10-11,13,28H,8-9,12H2,1H3,(H,27,31)(H,29,30)
InChIKeyDIKMHXCTJKLLMY-UHFFFAOYSA-N
XLogP5.32
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.24
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid
CID 67534086
2-bromo-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 699177
2,5-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 18189798
2-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 113199037
2-bromo-N-[2-(4-chlorophenyl)ethyl]-5-methoxybenzamide
CID 27646500
2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid
CID 67534269
2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid
CID 158369262
2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid
CID 91327145
N-[2-(3-fluorophenyl)ethyl]-2-hydroxy-5-methoxybenzamide
CID 60666342
N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 164627851
N-[2-(4-methoxyphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 100708090
2-bromo-5-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 27774139

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid (CID 23648134) is 2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid is COc1ccc(CCNC(=O)c2cc(Oc3c(Br)cc(CC(=O)O)cc3Br)ccc2O)cc1.
What is the InChIKey of 2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid?
The InChIKey is DIKMHXCTJKLLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2NO6/c1-32-16-4-2-14(3-5-16)8-9-27-24(31)18-13-17(6-7-21(18)28)33-23-19(25)10-15(11-20(23)26)12-22(29)30/h2-7,10-11,13,28H,8-9,12H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid has a molecular weight of 579.24 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 23648134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).