ethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate

C19H15Br2N3O5 — CID 155296053

IUPACethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(Br)c(Oc2n[nH]c(=O)c3ccccc23)c(Br)c1
InChIInChI=1S/C19H15Br2N3O5/c1-2-28-16(26)9-15(25)22-10-7-13(20)17(14(21)8-10)29-19-12-6-4-3-5-11(12)18(27)23-24-19/h3-8H,2,9H2,1H3,(H,22,25)(H,23,27)
InChIKeyWHSDSAYOUWBNAB-UHFFFAOYSA-N
MW525.15 g/mol
LogP4.13
Rot. Bonds6

About ethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate

ethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate (PubChem CID 155296053) has the molecular formula C19H15Br2N3O5 and a molecular weight of 525.15 g/mol. Its IUPAC name is ethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate
PubChem CID155296053
Molecular FormulaC19H15Br2N3O5
Molecular Weight525.15 g/mol
Exact Mass522.94
IUPAC Nameethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(Br)c(Oc2n[nH]c(=O)c3ccccc23)c(Br)c1
InChIInChI=1S/C19H15Br2N3O5/c1-2-28-16(26)9-15(25)22-10-7-13(20)17(14(21)8-10)29-19-12-6-4-3-5-11(12)18(27)23-24-19/h3-8H,2,9H2,1H3,(H,22,25)(H,23,27)
InChIKeyWHSDSAYOUWBNAB-UHFFFAOYSA-N
XLogP4.13
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.15
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one
CID 177195948
ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate
CID 134123354
ethyl 3-anilino-3-oxopropanoate
CID 3016808
ethyl 3-(1H-indazol-3-ylamino)-3-oxopropanoate
CID 110474185
4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one
CID 135074583
ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate
CID 42570552
3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid
CID 155296066
ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate
CID 43996615
(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
ethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate
CID 168994585
ethyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 17251680
N-(2-amino-2-ethylbutyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 119643507

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate (CID 155296053) is ethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cc(Br)c(Oc2n[nH]c(=O)c3ccccc23)c(Br)c1.
What is the InChIKey of ethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate?
The InChIKey is WHSDSAYOUWBNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2N3O5/c1-2-28-16(26)9-15(25)22-10-7-13(20)17(14(21)8-10)29-19-12-6-4-3-5-11(12)18(27)23-24-19/h3-8H,2,9H2,1H3,(H,22,25)(H,23,27).
What are the key properties of ethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate?
ethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate has a molecular weight of 525.15 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate is sourced from PubChem (CID 155296053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).