ethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate

C14H16N2O5 — CID 171898147

IUPACethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C14H16N2O5/c1-2-21-12(18)6-11(17)13(19)8-3-4-10-9(5-8)7-15-16-14(10)20/h3-5,7,11,13,17,19H,2,6H2,1H3,(H,16,20)
InChIKeyVQBWALSTUYFFMW-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.27
Rot. Bonds5

About ethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate

ethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate (PubChem CID 171898147) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate
PubChem CID171898147
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nameethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C14H16N2O5/c1-2-21-12(18)6-11(17)13(19)8-3-4-10-9(5-8)7-15-16-14(10)20/h3-5,7,11,13,17,19H,2,6H2,1H3,(H,16,20)
InChIKeyVQBWALSTUYFFMW-UHFFFAOYSA-N
XLogP0.27
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide
CID 171883814
6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one
CID 171890982
ethyl 3,4-dihydroxy-4-(1H-pyrazolo[3,4-c]pyridin-5-yl)butanoate
CID 171897561
ethyl 4-(9H-carbazol-2-yl)-3,4-dihydroxybutanoate
CID 171898377
ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate
CID 171897595
ethyl 2,3-dihydroxy-3-(1H-indazol-5-yl)propanoate
CID 171866255
ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
CID 171896867
ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate
CID 171897537
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate
CID 171898129
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate (CID 171898147) is ethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate is CCOC(=O)CC(O)C(O)c1ccc2c(=O)[nH]ncc2c1.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate?
The InChIKey is VQBWALSTUYFFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-2-21-12(18)6-11(17)13(19)8-3-4-10-9(5-8)7-15-16-14(10)20/h3-5,7,11,13,17,19H,2,6H2,1H3,(H,16,20).
What are the key properties of ethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate?
ethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate has a molecular weight of 292.29 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate is sourced from PubChem (CID 171898147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).