diethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate

C20H28O6 — CID 70577906

IUPACdiethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cc(OC(C)C)ccc1OC(C)C)C(=O)OCC
InChIInChI=1S/C20H28O6/c1-7-23-19(21)17(20(22)24-8-2)12-15-11-16(25-13(3)4)9-10-18(15)26-14(5)6/h9-14H,7-8H2,1-6H3
InChIKeyDZAXKWZFWSWPLF-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.77
Rot. Bonds9

About diethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate

diethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate (PubChem CID 70577906) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is diethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate
PubChem CID70577906
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Namediethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cc(OC(C)C)ccc1OC(C)C)C(=O)OCC
InChIInChI=1S/C20H28O6/c1-7-23-19(21)17(20(22)24-8-2)12-15-11-16(25-13(3)4)9-10-18(15)26-14(5)6/h9-14H,7-8H2,1-6H3
InChIKeyDZAXKWZFWSWPLF-UHFFFAOYSA-N
XLogP3.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate
CID 70607821
1-[2,5-di(propan-2-yloxy)phenyl]propan-1-one
CID 82267817
diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate
CID 59837570
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
ethyl (E)-3-(2,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 10955965
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium
CID 59273360
ethyl 2-oxo-2-(4-propan-2-yloxyanilino)acetate
CID 28710232
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
ethyl 5-fluoro-2-propan-2-yloxybenzoate
CID 82551429
3-[2,4-di(propan-2-yloxy)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54513163
(E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 70017849

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate (CID 70577906) is diethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate is CCOC(=O)C(=Cc1cc(OC(C)C)ccc1OC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate?
The InChIKey is DZAXKWZFWSWPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6/c1-7-23-19(21)17(20(22)24-8-2)12-15-11-16(25-13(3)4)9-10-18(15)26-14(5)6/h9-14H,7-8H2,1-6H3.
What are the key properties of diethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate?
diethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate has a molecular weight of 364.44 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate is sourced from PubChem (CID 70577906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).