diethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate

C23H23NO7 — CID 10295973

IUPACdiethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(OCCn2c(=O)oc3ccccc32)cc1)C(=O)OCC
InChIInChI=1S/C23H23NO7/c1-3-28-21(25)18(22(26)29-4-2)15-16-9-11-17(12-10-16)30-14-13-24-19-7-5-6-8-20(19)31-23(24)27/h5-12,15H,3-4,13-14H2,1-2H3
InChIKeyXZPPSQZLRAAUJC-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.18
Rot. Bonds9

About diethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate

diethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate (PubChem CID 10295973) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is diethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate
PubChem CID10295973
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Namediethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(OCCn2c(=O)oc3ccccc32)cc1)C(=O)OCC
InChIInChI=1S/C23H23NO7/c1-3-28-21(25)18(22(26)29-4-2)15-16-9-11-17(12-10-16)30-14-13-24-19-7-5-6-8-20(19)31-23(24)27/h5-12,15H,3-4,13-14H2,1-2H3
InChIKeyXZPPSQZLRAAUJC-UHFFFAOYSA-N
XLogP3.18
TPSA96.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid
CID 10179028
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
(5Z)-5-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 163891673
3-[2-(4-chloro-3-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 33276536
2-(4-fluorophenoxy)ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727481
3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one
CID 46573434
3-[2-[4-(tetrazol-1-yl)phenoxy]ethyl]-1,3-benzoxazol-2-one
CID 46484033
3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one
CID 43365775
4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid
CID 82097971
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 18113379
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate
CID 55569185

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate (CID 10295973) is diethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate is CCOC(=O)C(=Cc1ccc(OCCn2c(=O)oc3ccccc32)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate?
The InChIKey is XZPPSQZLRAAUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7/c1-3-28-21(25)18(22(26)29-4-2)15-16-9-11-17(12-10-16)30-14-13-24-19-7-5-6-8-20(19)31-23(24)27/h5-12,15H,3-4,13-14H2,1-2H3.
What are the key properties of diethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate?
diethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate has a molecular weight of 425.44 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate is sourced from PubChem (CID 10295973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).