methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate

C25H19NO8 — CID 91638048

IUPACmethyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
SMILESCOC(=O)CC(C1=C(O)c2ccccc2C(=O)C1=O)c1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C25H19NO8/c1-32-20(27)10-15(21-22(28)13-4-2-3-5-14(13)23(29)24(21)30)16-8-12-9-18-19(34-7-6-33-18)11-17(12)26-25(16)31/h2-5,8-9,11,15,28H,6-7,10H2,1H3,(H,26,31)
InChIKeyHDPOCWIGTWAHJE-UHFFFAOYSA-N
MW461.43 g/mol
LogP2.68
Rot. Bonds4

About methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate

methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate (PubChem CID 91638048) has the molecular formula C25H19NO8 and a molecular weight of 461.43 g/mol. Its IUPAC name is methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
PubChem CID91638048
Molecular FormulaC25H19NO8
Molecular Weight461.43 g/mol
Exact Mass461.11
IUPAC Namemethyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
SMILESCOC(=O)CC(C1=C(O)c2ccccc2C(=O)C1=O)c1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C25H19NO8/c1-32-20(27)10-15(21-22(28)13-4-2-3-5-14(13)23(29)24(21)30)16-8-12-9-18-19(34-7-6-33-18)11-17(12)26-25(16)31/h2-5,8-9,11,15,28H,6-7,10H2,1H3,(H,26,31)
InChIKeyHDPOCWIGTWAHJE-UHFFFAOYSA-N
XLogP2.68
TPSA131.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate?
The IUPAC name of methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate (CID 91638048) is methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate.
What is the SMILES notation for methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate?
The canonical SMILES for methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate is COC(=O)CC(C1=C(O)c2ccccc2C(=O)C1=O)c1cc2cc3c(cc2[nH]c1=O)OCCO3.
What is the InChIKey of methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate?
The InChIKey is HDPOCWIGTWAHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO8/c1-32-20(27)10-15(21-22(28)13-4-2-3-5-14(13)23(29)24(21)30)16-8-12-9-18-19(34-7-6-33-18)11-17(12)26-25(16)31/h2-5,8-9,11,15,28H,6-7,10H2,1H3,(H,26,31).
What are the key properties of methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate?
methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate has a molecular weight of 461.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate is sourced from PubChem (CID 91638048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).