4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid

C15H16O7 — CID 90778128

IUPAC4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Oc1ccc(C(=O)OCC)cc1OC)C(=O)O
InChIInChI=1S/C15H16O7/c1-4-21-15(19)10-5-6-11(12(8-10)20-3)22-13(16)7-9(2)14(17)18/h5-6,8H,2,4,7H2,1,3H3,(H,17,18)
InChIKeyHEGALRIQENSPEZ-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.81
Rot. Bonds7

About 4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid

4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid (PubChem CID 90778128) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid
PubChem CID90778128
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Oc1ccc(C(=O)OCC)cc1OC)C(=O)O
InChIInChI=1S/C15H16O7/c1-4-21-15(19)10-5-6-11(12(8-10)20-3)22-13(16)7-9(2)14(17)18/h5-6,8H,2,4,7H2,1,3H3,(H,17,18)
InChIKeyHEGALRIQENSPEZ-UHFFFAOYSA-N
XLogP1.81
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methoxy-4-pentanoyloxybenzoate
CID 91527974
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
ethyl 3,4-bis(ethoxycarbonyloxy)benzoate
CID 166550194
ethyl 3,4-diethoxybenzoate
CID 586407
4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid
CID 18381040
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
ethyl 3,4-bis(1-methoxyethoxy)benzoate
CID 68655330
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
CID 162180996
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
CID 134641089
ethyl 4-methoxy-3-[(2-methylphenyl)methoxy]benzoate
CID 91681650
ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate
CID 56737237

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid (CID 90778128) is 4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)Oc1ccc(C(=O)OCC)cc1OC)C(=O)O.
What is the InChIKey of 4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid?
The InChIKey is HEGALRIQENSPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7/c1-4-21-15(19)10-5-6-11(12(8-10)20-3)22-13(16)7-9(2)14(17)18/h5-6,8H,2,4,7H2,1,3H3,(H,17,18).
What are the key properties of 4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid?
4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid has a molecular weight of 308.29 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 90778128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).