ethyl 2-[4-(3-hydroxyanilino)phthalazin-1-yl]acetate

C18H17N3O3 — CID 659332

IUPACethyl 2-[4-(3-hydroxyanilino)phthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nnc(Nc2cccc(O)c2)c2ccccc12
InChIInChI=1S/C18H17N3O3/c1-2-24-17(23)11-16-14-8-3-4-9-15(14)18(21-20-16)19-12-6-5-7-13(22)10-12/h3-10,22H,2,11H2,1H3,(H,19,21)
InChIKeyBCJBTYJQDPBPSJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.18
Rot. Bonds5

About ethyl 2-[4-(3-hydroxyanilino)phthalazin-1-yl]acetate

ethyl 2-[4-(3-hydroxyanilino)phthalazin-1-yl]acetate (PubChem CID 659332) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 2-[4-(3-hydroxyanilino)phthalazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-hydroxyanilino)phthalazin-1-yl]acetate
PubChem CID659332
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Nameethyl 2-[4-(3-hydroxyanilino)phthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nnc(Nc2cccc(O)c2)c2ccccc12
InChIInChI=1S/C18H17N3O3/c1-2-24-17(23)11-16-14-8-3-4-9-15(14)18(21-20-16)19-12-6-5-7-13(22)10-12/h3-10,22H,2,11H2,1H3,(H,19,21)
InChIKeyBCJBTYJQDPBPSJ-UHFFFAOYSA-N
XLogP3.18
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-hydroxyanilino)phthalazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(3-hydroxyanilino)phthalazin-1-yl]acetate (CID 659332) is ethyl 2-[4-(3-hydroxyanilino)phthalazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-hydroxyanilino)phthalazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3-hydroxyanilino)phthalazin-1-yl]acetate is CCOC(=O)Cc1nnc(Nc2cccc(O)c2)c2ccccc12.
What is the InChIKey of ethyl 2-[4-(3-hydroxyanilino)phthalazin-1-yl]acetate?
The InChIKey is BCJBTYJQDPBPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-2-24-17(23)11-16-14-8-3-4-9-15(14)18(21-20-16)19-12-6-5-7-13(22)10-12/h3-10,22H,2,11H2,1H3,(H,19,21).
What are the key properties of ethyl 2-[4-(3-hydroxyanilino)phthalazin-1-yl]acetate?
ethyl 2-[4-(3-hydroxyanilino)phthalazin-1-yl]acetate has a molecular weight of 323.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-hydroxyanilino)phthalazin-1-yl]acetate is sourced from PubChem (CID 659332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).