2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid

C23H19Br2NO5 — CID 67534086

IUPAC2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESCC(NC(=O)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O)c1ccccc1
InChIInChI=1S/C23H19Br2NO5/c1-13(15-5-3-2-4-6-15)26-23(30)17-12-16(7-8-20(17)27)31-22-18(24)9-14(10-19(22)25)11-21(28)29/h2-10,12-13,27H,11H2,1H3,(H,26,30)(H,28,29)
InChIKeyPZJKBMCSKGKWGP-UHFFFAOYSA-N
MW549.22 g/mol
LogP5.83
Rot. Bonds7

About 2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid (PubChem CID 67534086) has the molecular formula C23H19Br2NO5 and a molecular weight of 549.22 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid
PubChem CID67534086
Molecular FormulaC23H19Br2NO5
Molecular Weight549.22 g/mol
Exact Mass546.96
IUPAC Name2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESCC(NC(=O)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O)c1ccccc1
InChIInChI=1S/C23H19Br2NO5/c1-13(15-5-3-2-4-6-15)26-23(30)17-12-16(7-8-20(17)27)31-22-18(24)9-14(10-19(22)25)11-21(28)29/h2-10,12-13,27H,11H2,1H3,(H,26,30)(H,28,29)
InChIKeyPZJKBMCSKGKWGP-UHFFFAOYSA-N
XLogP5.83
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.22
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
CID 23648134
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
[3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid
CID 51037188
[3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid
CID 67041851
2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid
CID 67534294
2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid
CID 23648128
2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid
CID 141025627
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
2,5-dibromo-N-[(1S)-1-phenylethyl]benzamide
CID 1019458
2-(3,4-dihydroxyphenyl)-N-(1-phenylethyl)acetamide
CID 113199018
5-bromo-2-ethoxy-N-[(1R)-1-phenylethyl]benzamide
CID 975653
ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate
CID 67041525

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid (CID 67534086) is 2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid is CC(NC(=O)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O)c1ccccc1.
What is the InChIKey of 2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid?
The InChIKey is PZJKBMCSKGKWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2NO5/c1-13(15-5-3-2-4-6-15)26-23(30)17-12-16(7-8-20(17)27)31-22-18(24)9-14(10-19(22)25)11-21(28)29/h2-10,12-13,27H,11H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid has a molecular weight of 549.22 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 67534086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).