3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid

C19H14Br2N2O4 — CID 68528301

IUPAC3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid
SMILESCc1ccc2cc(Oc3c(Br)cc(NC(=O)CC(=O)O)cc3Br)ccc2n1
InChIInChI=1S/C19H14Br2N2O4/c1-10-2-3-11-6-13(4-5-16(11)22-10)27-19-14(20)7-12(8-15(19)21)23-17(24)9-18(25)26/h2-8H,9H2,1H3,(H,23,24)(H,25,26)
InChIKeyQYHAKGBGYJMMHJ-UHFFFAOYSA-N
MW494.14 g/mol
LogP5.27
Rot. Bonds5

About 3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid

3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid (PubChem CID 68528301) has the molecular formula C19H14Br2N2O4 and a molecular weight of 494.14 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid
PubChem CID68528301
Molecular FormulaC19H14Br2N2O4
Molecular Weight494.14 g/mol
Exact Mass491.93
IUPAC Name3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid
SMILESCc1ccc2cc(Oc3c(Br)cc(NC(=O)CC(=O)O)cc3Br)ccc2n1
InChIInChI=1S/C19H14Br2N2O4/c1-10-2-3-11-6-13(4-5-16(11)22-10)27-19-14(20)7-12(8-15(19)21)23-17(24)9-18(25)26/h2-8H,9H2,1H3,(H,23,24)(H,25,26)
InChIKeyQYHAKGBGYJMMHJ-UHFFFAOYSA-N
XLogP5.27
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.14
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 87784643
CID 87784643
methyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate
CID 68526736
2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid
CID 68525377
N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
CID 127050521
3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid
CID 115163268
3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69317762
ethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate
CID 68523019
2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid
CID 142086272
3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 22344938
3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid
CID 68525313
6-(4-carboxy-2-methylquinolin-6-yl)oxy-2-methylquinoline-4-carboxylic acid
CID 4639551
N-(3,5-dimethylphenyl)-N'-(6-methoxy-2-methylquinolin-4-yl)oxamide
CID 155925004

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid (CID 68528301) is 3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid is Cc1ccc2cc(Oc3c(Br)cc(NC(=O)CC(=O)O)cc3Br)ccc2n1.
What is the InChIKey of 3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid?
The InChIKey is QYHAKGBGYJMMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2N2O4/c1-10-2-3-11-6-13(4-5-16(11)22-10)27-19-14(20)7-12(8-15(19)21)23-17(24)9-18(25)26/h2-8H,9H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid?
3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid has a molecular weight of 494.14 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid is sourced from PubChem (CID 68528301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).