ethyl 2-[2-(acetyloxymethyl)-3-(6-tert-butyl-1-oxophthalazin-2-yl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate

C28H29N3O6 — CID 71008482

IUPACethyl 2-[2-(acetyloxymethyl)-3-(6-tert-butyl-1-oxophthalazin-2-yl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2cccc(-n3ncc4cc(C(C)(C)C)ccc4c3=O)c2COC(C)=O)nc1C
InChIInChI=1S/C28H29N3O6/c1-7-35-27(34)24-16(2)30-25(37-24)21-9-8-10-23(22(21)15-36-17(3)32)31-26(33)20-12-11-19(28(4,5)6)13-18(20)14-29-31/h8-14H,7,15H2,1-6H3
InChIKeyTVPSTNPUXSLLFF-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.89
Rot. Bonds6

About ethyl 2-[2-(acetyloxymethyl)-3-(6-tert-butyl-1-oxophthalazin-2-yl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate

ethyl 2-[2-(acetyloxymethyl)-3-(6-tert-butyl-1-oxophthalazin-2-yl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate (PubChem CID 71008482) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is ethyl 2-[2-(acetyloxymethyl)-3-(6-tert-butyl-1-oxophthalazin-2-yl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(acetyloxymethyl)-3-(6-tert-butyl-1-oxophthalazin-2-yl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate
PubChem CID71008482
Molecular FormulaC28H29N3O6
Molecular Weight503.56 g/mol
Exact Mass503.21
IUPAC Nameethyl 2-[2-(acetyloxymethyl)-3-(6-tert-butyl-1-oxophthalazin-2-yl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2cccc(-n3ncc4cc(C(C)(C)C)ccc4c3=O)c2COC(C)=O)nc1C
InChIInChI=1S/C28H29N3O6/c1-7-35-27(34)24-16(2)30-25(37-24)21-9-8-10-23(22(21)15-36-17(3)32)31-26(33)20-12-11-19(28(4,5)6)13-18(20)14-29-31/h8-14H,7,15H2,1-6H3
InChIKeyTVPSTNPUXSLLFF-UHFFFAOYSA-N
XLogP4.89
TPSA113.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(acetyloxymethyl)-3-(6-tert-butyl-1-oxophthalazin-2-yl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-(acetyloxymethyl)-3-(6-tert-butyl-1-oxophthalazin-2-yl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate (CID 71008482) is ethyl 2-[2-(acetyloxymethyl)-3-(6-tert-butyl-1-oxophthalazin-2-yl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(acetyloxymethyl)-3-(6-tert-butyl-1-oxophthalazin-2-yl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(acetyloxymethyl)-3-(6-tert-butyl-1-oxophthalazin-2-yl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(-c2cccc(-n3ncc4cc(C(C)(C)C)ccc4c3=O)c2COC(C)=O)nc1C.
What is the InChIKey of ethyl 2-[2-(acetyloxymethyl)-3-(6-tert-butyl-1-oxophthalazin-2-yl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate?
The InChIKey is TVPSTNPUXSLLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-7-35-27(34)24-16(2)30-25(37-24)21-9-8-10-23(22(21)15-36-17(3)32)31-26(33)20-12-11-19(28(4,5)6)13-18(20)14-29-31/h8-14H,7,15H2,1-6H3.
What are the key properties of ethyl 2-[2-(acetyloxymethyl)-3-(6-tert-butyl-1-oxophthalazin-2-yl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate?
ethyl 2-[2-(acetyloxymethyl)-3-(6-tert-butyl-1-oxophthalazin-2-yl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(acetyloxymethyl)-3-(6-tert-butyl-1-oxophthalazin-2-yl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 71008482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).