ethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate

C18H22N4O5 — CID 134811771

IUPACethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate
SMILESCCOC(=O)CC(C)=NNC(=O)CCCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C18H22N4O5/c1-3-27-16(24)11-12(2)19-20-15(23)9-6-10-22-18(26)14-8-5-4-7-13(14)17(25)21-22/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyLLRMGASVLSOCHM-UHFFFAOYSA-N
MW374.40 g/mol
LogP0.92
Rot. Bonds8

About ethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate

ethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate (PubChem CID 134811771) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate
PubChem CID134811771
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Nameethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate
SMILESCCOC(=O)CC(C)=NNC(=O)CCCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C18H22N4O5/c1-3-27-16(24)11-12(2)19-20-15(23)9-6-10-22-18(26)14-8-5-4-7-13(14)17(25)21-22/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyLLRMGASVLSOCHM-UHFFFAOYSA-N
XLogP0.92
TPSA122.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate?
The IUPAC name of ethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate (CID 134811771) is ethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate.
What is the SMILES notation for ethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate?
The canonical SMILES for ethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate is CCOC(=O)CC(C)=NNC(=O)CCCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of ethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate?
The InChIKey is LLRMGASVLSOCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-3-27-16(24)11-12(2)19-20-15(23)9-6-10-22-18(26)14-8-5-4-7-13(14)17(25)21-22/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,20,23)(H,21,25).
What are the key properties of ethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate?
ethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate has a molecular weight of 374.40 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate is sourced from PubChem (CID 134811771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).