ethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate

C15H18N2O3 — CID 168994585

IUPACethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate
SMILESCCOC(=O)CCC(C)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H18N2O3/c1-3-20-13(18)9-8-10(2)14-11-6-4-5-7-12(11)15(19)17-16-14/h4-7,10H,3,8-9H2,1-2H3,(H,17,19)
InChIKeyTXMCWQORGMMRGK-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.37
Rot. Bonds5

About ethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate

ethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate (PubChem CID 168994585) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate
PubChem CID168994585
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nameethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate
SMILESCCOC(=O)CCC(C)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H18N2O3/c1-3-20-13(18)9-8-10(2)14-11-6-4-5-7-12(11)15(19)17-16-14/h4-7,10H,3,8-9H2,1-2H3,(H,17,19)
InChIKeyTXMCWQORGMMRGK-UHFFFAOYSA-N
XLogP2.37
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate
CID 54285266
ethyl 2-[ethyl-(4-oxo-3H-phthalazine-1-carbonyl)amino]acetate
CID 78901933
ethyl 5-hydroxy-4-naphthalen-1-ylhexanoate
CID 174829353
ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate
CID 43996615
ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate
CID 2678381
2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid
CID 119091073
ethyl 4-methyl-6-phenylheptanoate
CID 158915322
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251529
ethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate
CID 168994437
4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one
CID 131950335
butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870
4-[bromo(chloro)methyl]-2H-phthalazin-1-one
CID 119091075

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate?
The IUPAC name of ethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate (CID 168994585) is ethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate.
What is the SMILES notation for ethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate?
The canonical SMILES for ethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate is CCOC(=O)CCC(C)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of ethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate?
The InChIKey is TXMCWQORGMMRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-20-13(18)9-8-10(2)14-11-6-4-5-7-12(11)15(19)17-16-14/h4-7,10H,3,8-9H2,1-2H3,(H,17,19).
What are the key properties of ethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate?
ethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate has a molecular weight of 274.32 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate is sourced from PubChem (CID 168994585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).