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

C19H19Br2NO5 — CID 10368718

IUPAC2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid
SMILESCc1cc(Oc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)cc(C(C)C)c1O
InChIInChI=1S/C19H19Br2NO5/c1-9(2)13-7-12(4-10(3)17(13)25)27-18-14(20)5-11(6-15(18)21)19(26)22-8-16(23)24/h4-7,9,25H,8H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyLLIRRJBEBUPFRG-UHFFFAOYSA-N
MW501.17 g/mol
LogP4.96
Rot. Bonds6

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

2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid (PubChem CID 10368718) has the molecular formula C19H19Br2NO5 and a molecular weight of 501.17 g/mol. Its IUPAC name is 2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid
PubChem CID10368718
Molecular FormulaC19H19Br2NO5
Molecular Weight501.17 g/mol
Exact Mass498.96
IUPAC Name2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid
SMILESCc1cc(Oc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)cc(C(C)C)c1O
InChIInChI=1S/C19H19Br2NO5/c1-9(2)13-7-12(4-10(3)17(13)25)27-18-14(20)5-11(6-15(18)21)19(26)22-8-16(23)24/h4-7,9,25H,8H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyLLIRRJBEBUPFRG-UHFFFAOYSA-N
XLogP4.96
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.17
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid
CID 87656667
2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid
CID 20732370
4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol
CID 123743780
2-[(4-bromo-3-methylbenzoyl)amino]acetic acid
CID 7303366
2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid
CID 141025627
2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid
CID 58885601
CID 58662835
CID 58662835
2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid
CID 69011131
2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid
CID 69464105
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
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
3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid
CID 22255800

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid (CID 10368718) is 2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid is Cc1cc(Oc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)cc(C(C)C)c1O.
What is the InChIKey of 2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid?
The InChIKey is LLIRRJBEBUPFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2NO5/c1-9(2)13-7-12(4-10(3)17(13)25)27-18-14(20)5-11(6-15(18)21)19(26)22-8-16(23)24/h4-7,9,25H,8H2,1-3H3,(H,22,26)(H,23,24).
What are the key properties of 2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid?
2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid has a molecular weight of 501.17 g/mol, XLogP of 4.96, 6 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-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid is sourced from PubChem (CID 10368718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).