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

C24H21Br2NO6 — CID 23648136

IUPAC2-[3,5-dibromo-4-[4-hydroxy-3-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
SMILESCOc1ccccc1CCNC(=O)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O
InChIInChI=1S/C24H21Br2NO6/c1-32-21-5-3-2-4-15(21)8-9-27-24(31)17-13-16(6-7-20(17)28)33-23-18(25)10-14(11-19(23)26)12-22(29)30/h2-7,10-11,13,28H,8-9,12H2,1H3,(H,27,31)(H,29,30)
InChIKeyLZJNSIDSVOXSRG-UHFFFAOYSA-N
MW579.24 g/mol
LogP5.32
Rot. Bonds9

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

2-[3,5-dibromo-4-[4-hydroxy-3-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid (PubChem CID 23648136) 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-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[4-hydroxy-3-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
PubChem CID23648136
Molecular FormulaC24H21Br2NO6
Molecular Weight579.24 g/mol
Exact Mass576.97
IUPAC Name2-[3,5-dibromo-4-[4-hydroxy-3-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
SMILESCOc1ccccc1CCNC(=O)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O
InChIInChI=1S/C24H21Br2NO6/c1-32-21-5-3-2-4-15(21)8-9-27-24(31)17-13-16(6-7-20(17)28)33-23-18(25)10-14(11-19(23)26)12-22(29)30/h2-7,10-11,13,28H,8-9,12H2,1H3,(H,27,31)(H,29,30)
InChIKeyLZJNSIDSVOXSRG-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-[(2-phenylethyl)carbamoyl]phenoxy}phenyl)acetic acid
CID 656928
2-(3,5-Dibromo-4-{3-[(2,2-diphenylethyl)carbamoyl]-4-hydroxyphenoxy}phenyl)acetic acid
CID 23648137
(2S)-2-(1-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetamido)-2-phenylacetic acid
CID 23648085
(2R)-2-(1-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetamido)-2-phenylacetic acid
CID 23648086
2-{3,5-Dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl}acetic acid
CID 23648130
2-{4-[3-(Benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl}acetic acid
CID 23648131
2-(3,5-Dibromo-4-{4-hydroxy-3-[(3-phenylpropyl)carbamoyl]phenoxy}phenyl)acetic acid
CID 23648132
2-(3,5-Dibromo-4-{4-hydroxy-3-[(4-phenylbutyl)carbamoyl]phenoxy}phenyl)acetic acid
CID 23648133
2-[3,5-Dibromo-4-(4-hydroxy-3-{[2-(4-methoxyphenyl)ethyl]carbamoyl}phenoxy)phenyl]acetic acid
CID 23648134
2-[3,5-Dibromo-4-(4-hydroxy-3-{[2-(3-methoxyphenyl)ethyl]carbamoyl}phenoxy)phenyl]acetic acid
CID 23648135
2-(1-{3,5-Dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetamido)acetic acid
CID 23648080
(2S)-2-(1-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetamido)-4-hydroxybutanoic acid
CID 23648088

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid (CID 23648136) is 2-[3,5-dibromo-4-[4-hydroxy-3-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[4-hydroxy-3-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[4-hydroxy-3-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid is COc1ccccc1CCNC(=O)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O.
What is the InChIKey of 2-[3,5-dibromo-4-[4-hydroxy-3-[2-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid?
The InChIKey is LZJNSIDSVOXSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2NO6/c1-32-21-5-3-2-4-15(21)8-9-27-24(31)17-13-16(6-7-20(17)28)33-23-18(25)10-14(11-19(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-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[4-hydroxy-3-[2-(2-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-(2-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 23648136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).