4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid

C17H12Br3NO5 — CID 175057658

IUPAC4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid
SMILESCC(=O)Oc1c(Br)cc(C(=O)Nc2c(C)cc(C(=O)O)cc2Br)cc1Br
InChIInChI=1S/C17H12Br3NO5/c1-7-3-10(17(24)25)6-11(18)14(7)21-16(23)9-4-12(19)15(13(20)5-9)26-8(2)22/h3-6H,1-2H3,(H,21,23)(H,24,25)
InChIKeyGAKWCSZBBPVZKQ-UHFFFAOYSA-N
MW550.00 g/mol
LogP5.16
Rot. Bonds4

About 4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid

4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid (PubChem CID 175057658) has the molecular formula C17H12Br3NO5 and a molecular weight of 550.00 g/mol. Its IUPAC name is 4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid
PubChem CID175057658
Molecular FormulaC17H12Br3NO5
Molecular Weight550.00 g/mol
Exact Mass546.83
IUPAC Name4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid
SMILESCC(=O)Oc1c(Br)cc(C(=O)Nc2c(C)cc(C(=O)O)cc2Br)cc1Br
InChIInChI=1S/C17H12Br3NO5/c1-7-3-10(17(24)25)6-11(18)14(7)21-16(23)9-4-12(19)15(13(20)5-9)26-8(2)22/h3-6H,1-2H3,(H,21,23)(H,24,25)
InChIKeyGAKWCSZBBPVZKQ-UHFFFAOYSA-N
XLogP5.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.00
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid
CID 169357062
(2,6-dibromo-4-hydroxyphenyl) acetate
CID 70199950
3,5-dibromo-4-(methylamino)benzoic acid
CID 170560173
[4-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]-2,6-dimethylphenyl] acetate
CID 45118864
4-acetyloxy-3,5-difluorobenzoic acid
CID 139998591
3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid
CID 168537836
3,5-dibromo-4-propan-2-yloxybenzoic acid
CID 67041563
3,5-dibromo-2-[(4-methylbenzoyl)amino]benzoic acid
CID 63111958
3-bromo-5-methyl-N-(2,4,6-trimethylphenyl)benzamide
CID 104851725
4-amino-3-methyl-N-(2,4,6-tribromophenyl)benzamide
CID 28991635
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
3,5-dimethyl-N-(2,4,6-trimethylphenyl)benzamide
CID 918543

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid?
The IUPAC name of 4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid (CID 175057658) is 4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid.
What is the SMILES notation for 4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid?
The canonical SMILES for 4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid is CC(=O)Oc1c(Br)cc(C(=O)Nc2c(C)cc(C(=O)O)cc2Br)cc1Br.
What is the InChIKey of 4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid?
The InChIKey is GAKWCSZBBPVZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br3NO5/c1-7-3-10(17(24)25)6-11(18)14(7)21-16(23)9-4-12(19)15(13(20)5-9)26-8(2)22/h3-6H,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid?
4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid has a molecular weight of 550.00 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid is sourced from PubChem (CID 175057658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).