methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate

C24H18O8 — CID 91636507

IUPACmethyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
SMILESCOC(=O)CC(C1=C(O)c2ccccc2C(=O)C1=O)c1coc2ccc(OC)cc2c1=O
InChIInChI=1S/C24H18O8/c1-30-12-7-8-18-16(9-12)21(26)17(11-32-18)15(10-19(25)31-2)20-22(27)13-5-3-4-6-14(13)23(28)24(20)29/h3-9,11,15,27H,10H2,1-2H3
InChIKeyVKOPWOGFMIOMSZ-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.18
Rot. Bonds5

About methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate

methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate (PubChem CID 91636507) has the molecular formula C24H18O8 and a molecular weight of 434.40 g/mol. Its IUPAC name is methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
PubChem CID91636507
Molecular FormulaC24H18O8
Molecular Weight434.40 g/mol
Exact Mass434.10
IUPAC Namemethyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
SMILESCOC(=O)CC(C1=C(O)c2ccccc2C(=O)C1=O)c1coc2ccc(OC)cc2c1=O
InChIInChI=1S/C24H18O8/c1-30-12-7-8-18-16(9-12)21(26)17(11-32-18)15(10-19(25)31-2)20-22(27)13-5-3-4-6-14(13)23(28)24(20)29/h3-9,11,15,27H,10H2,1-2H3
InChIKeyVKOPWOGFMIOMSZ-UHFFFAOYSA-N
XLogP3.18
TPSA120.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate?
The IUPAC name of methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate (CID 91636507) is methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate.
What is the SMILES notation for methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate?
The canonical SMILES for methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate is COC(=O)CC(C1=C(O)c2ccccc2C(=O)C1=O)c1coc2ccc(OC)cc2c1=O.
What is the InChIKey of methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate?
The InChIKey is VKOPWOGFMIOMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O8/c1-30-12-7-8-18-16(9-12)21(26)17(11-32-18)15(10-19(25)31-2)20-22(27)13-5-3-4-6-14(13)23(28)24(20)29/h3-9,11,15,27H,10H2,1-2H3.
What are the key properties of methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate?
methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate has a molecular weight of 434.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 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-(6-methoxy-4-oxochromen-3-yl)propanoate is sourced from PubChem (CID 91636507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).