methyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate

C15H11Br2NO5 — CID 10160753

IUPACmethyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2c(O)c(Br)cc(Br)c2O)cc1
InChIInChI=1S/C15H11Br2NO5/c1-23-15(22)7-2-4-8(5-3-7)18-14(21)11-12(19)9(16)6-10(17)13(11)20/h2-6,19-20H,1H3,(H,18,21)
InChIKeyGQHWWFUVFASNBL-UHFFFAOYSA-N
MW445.06 g/mol
LogP3.66
Rot. Bonds3

About methyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate

methyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate (PubChem CID 10160753) has the molecular formula C15H11Br2NO5 and a molecular weight of 445.06 g/mol. Its IUPAC name is methyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate
PubChem CID10160753
Molecular FormulaC15H11Br2NO5
Molecular Weight445.06 g/mol
Exact Mass442.90
IUPAC Namemethyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2c(O)c(Br)cc(Br)c2O)cc1
InChIInChI=1S/C15H11Br2NO5/c1-23-15(22)7-2-4-8(5-3-7)18-14(21)11-12(19)9(16)6-10(17)13(11)20/h2-6,19-20H,1H3,(H,18,21)
InChIKeyGQHWWFUVFASNBL-UHFFFAOYSA-N
XLogP3.66
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.06
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 3353390
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773
methyl 4-[(3-bromo-5-methylbenzoyl)amino]benzoate
CID 104852016
methyl 4-[(3-hydroxybenzoyl)amino]benzoate
CID 43404225
methyl 4-[[2,4,6-trifluoro-3,5-bis(trimethylsilyl)benzoyl]amino]benzoate
CID 132529149
methyl 4-[(2-amino-5-hydroxybenzoyl)amino]benzoate
CID 107074324
methyl 4-[(3-hydroxy-5-methylbenzoyl)amino]benzoate
CID 176550811
methyl 4-[(2,4,5-trimethylfuran-3-carbonyl)amino]benzoate
CID 26720131
methyl 4-[(4-carbamoylbenzoyl)amino]benzoate
CID 30845691
methyl 4-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 5085217
methyl 4-[[3-chloro-4-hydroxy-5-(trifluoromethyl)benzoyl]amino]benzoate
CID 67041697
methyl 4-[(2-hydroxy-3-methylbenzoyl)amino]benzoate
CID 43422488

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate?
The IUPAC name of methyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate (CID 10160753) is methyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate?
The canonical SMILES for methyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2c(O)c(Br)cc(Br)c2O)cc1.
What is the InChIKey of methyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate?
The InChIKey is GQHWWFUVFASNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO5/c1-23-15(22)7-2-4-8(5-3-7)18-14(21)11-12(19)9(16)6-10(17)13(11)20/h2-6,19-20H,1H3,(H,18,21).
What are the key properties of methyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate?
methyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate has a molecular weight of 445.06 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate is sourced from PubChem (CID 10160753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).