[4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate

C21H20O6 — CID 139638140

IUPAC[4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate
SMILESCOc1ccc(COc2cccc3c2C(=O)C(OC(=O)C(C)C)C3=O)cc1
InChIInChI=1S/C21H20O6/c1-12(2)21(24)27-20-18(22)15-5-4-6-16(17(15)19(20)23)26-11-13-7-9-14(25-3)10-8-13/h4-10,12,20H,11H2,1-3H3
InChIKeyDLFSDCQYZDMZPP-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.22
Rot. Bonds6

About [4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate

[4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate (PubChem CID 139638140) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate
PubChem CID139638140
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name[4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate
SMILESCOc1ccc(COc2cccc3c2C(=O)C(OC(=O)C(C)C)C3=O)cc1
InChIInChI=1S/C21H20O6/c1-12(2)21(24)27-20-18(22)15-5-4-6-16(17(15)19(20)23)26-11-13-7-9-14(25-3)10-8-13/h4-10,12,20H,11H2,1-3H3
InChIKeyDLFSDCQYZDMZPP-UHFFFAOYSA-N
XLogP3.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate?
The IUPAC name of [4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate (CID 139638140) is [4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate.
What is the SMILES notation for [4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate?
The canonical SMILES for [4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate is COc1ccc(COc2cccc3c2C(=O)C(OC(=O)C(C)C)C3=O)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate?
The InChIKey is DLFSDCQYZDMZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-12(2)21(24)27-20-18(22)15-5-4-6-16(17(15)19(20)23)26-11-13-7-9-14(25-3)10-8-13/h4-10,12,20H,11H2,1-3H3.
What are the key properties of [4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate?
[4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate has a molecular weight of 368.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)methoxy]-1,3-dioxoinden-2-yl] 2-methylpropanoate is sourced from PubChem (CID 139638140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).