diethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate

C19H24O7 — CID 3719169

IUPACdiethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate
SMILESCCOC(=O)C(Oc1cc(C)c2c(c1)OC(C)(C)CC2=O)C(=O)OCC
InChIInChI=1S/C19H24O7/c1-6-23-17(21)16(18(22)24-7-2)25-12-8-11(3)15-13(20)10-19(4,5)26-14(15)9-12/h8-9,16H,6-7,10H2,1-5H3
InChIKeyDNWFHSFFRMYNBC-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.61
Rot. Bonds6

About diethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate

diethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate (PubChem CID 3719169) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is diethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate
PubChem CID3719169
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Namediethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate
SMILESCCOC(=O)C(Oc1cc(C)c2c(c1)OC(C)(C)CC2=O)C(=O)OCC
InChIInChI=1S/C19H24O7/c1-6-23-17(21)16(18(22)24-7-2)25-12-8-11(3)15-13(20)10-19(4,5)26-14(15)9-12/h8-9,16H,6-7,10H2,1-5H3
InChIKeyDNWFHSFFRMYNBC-UHFFFAOYSA-N
XLogP2.61
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate?
The IUPAC name of diethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate (CID 3719169) is diethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate.
What is the SMILES notation for diethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate?
The canonical SMILES for diethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate is CCOC(=O)C(Oc1cc(C)c2c(c1)OC(C)(C)CC2=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate?
The InChIKey is DNWFHSFFRMYNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O7/c1-6-23-17(21)16(18(22)24-7-2)25-12-8-11(3)15-13(20)10-19(4,5)26-14(15)9-12/h8-9,16H,6-7,10H2,1-5H3.
What are the key properties of diethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate?
diethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate has a molecular weight of 364.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate is sourced from PubChem (CID 3719169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).