2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid

C24H21Br2NO5 — CID 141025627

IUPAC2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(C(=O)NC(C(=O)O)c3ccccc3)cc2Br)ccc1O
InChIInChI=1S/C24H21Br2NO5/c1-13(2)17-12-16(8-9-20(17)28)32-22-18(25)10-15(11-19(22)26)23(29)27-21(24(30)31)14-6-4-3-5-7-14/h3-13,21,28H,1-2H3,(H,27,29)(H,30,31)
InChIKeyUXWFSISFHSVFBY-UHFFFAOYSA-N
MW563.24 g/mol
LogP6.39
Rot. Bonds7

About 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid

2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid (PubChem CID 141025627) has the molecular formula C24H21Br2NO5 and a molecular weight of 563.24 g/mol. Its IUPAC name is 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid
PubChem CID141025627
Molecular FormulaC24H21Br2NO5
Molecular Weight563.24 g/mol
Exact Mass560.98
IUPAC Name2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(C(=O)NC(C(=O)O)c3ccccc3)cc2Br)ccc1O
InChIInChI=1S/C24H21Br2NO5/c1-13(2)17-12-16(8-9-20(17)28)32-22-18(25)10-15(11-19(22)26)23(29)27-21(24(30)31)14-6-4-3-5-7-14/h3-13,21,28H,1-2H3,(H,27,29)(H,30,31)
InChIKeyUXWFSISFHSVFBY-UHFFFAOYSA-N
XLogP6.39
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.24
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid
CID 22255800
N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
CID 127050521
3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid
CID 158126818
2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid
CID 142928175
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid
CID 10254384
(2R)-2-[(3,5-dibromobenzoyl)amino]-2-phenylacetic acid
CID 107971317
(2S)-2-[(4-hydroxy-3-methylbenzoyl)amino]-2-phenylacetic acid
CID 107675151
N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-3-phenoxybenzamide
CID 142200753
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737
2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid
CID 67534086
2-[(3-bromo-4-fluorobenzoyl)amino]-2-phenylacetic acid
CID 103790488

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid (CID 141025627) is 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid is CC(C)c1cc(Oc2c(Br)cc(C(=O)NC(C(=O)O)c3ccccc3)cc2Br)ccc1O.
What is the InChIKey of 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid?
The InChIKey is UXWFSISFHSVFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2NO5/c1-13(2)17-12-16(8-9-20(17)28)32-22-18(25)10-15(11-19(22)26)23(29)27-21(24(30)31)14-6-4-3-5-7-14/h3-13,21,28H,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid?
2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid has a molecular weight of 563.24 g/mol, XLogP of 6.39, 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-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 141025627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).