1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate

C17H20O7 — CID 69126144

IUPAC1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OC(CC)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C17H20O7/c1-4-14(24-16(19)11-10-15(18)22-5-2)17(20)23-13-8-6-12(21-3)7-9-13/h6-11,14H,4-5H2,1-3H3/b11-10-
InChIKeyRMRAOYYMEDGAQT-KHPPLWFESA-N
MW336.34 g/mol
LogP2.04
Rot. Bonds8

About 1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate

1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate (PubChem CID 69126144) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate
PubChem CID69126144
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OC(CC)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C17H20O7/c1-4-14(24-16(19)11-10-15(18)22-5-2)17(20)23-13-8-6-12(21-3)7-9-13/h6-11,14H,4-5H2,1-3H3/b11-10-
InChIKeyRMRAOYYMEDGAQT-KHPPLWFESA-N
XLogP2.04
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate
CID 69125283
1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate
CID 69126314
bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate
CID 142671274
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568
4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 69126172
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
ethyl 2-[(4-methoxyphenyl)methoxy]butanoate
CID 64663670
ethyl 5-methoxy-5-(4-methoxyphenyl)-4,4-dimethylpent-2-enoate
CID 68621070
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate (CID 69126144) is 1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate is CCOC(=O)/C=C\C(=O)OC(CC)C(=O)Oc1ccc(OC)cc1.
What is the InChIKey of 1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate?
The InChIKey is RMRAOYYMEDGAQT-KHPPLWFESA-N. The full InChI is InChI=1S/C17H20O7/c1-4-14(24-16(19)11-10-15(18)22-5-2)17(20)23-13-8-6-12(21-3)7-9-13/h6-11,14H,4-5H2,1-3H3/b11-10-.
What are the key properties of 1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate?
1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate has a molecular weight of 336.34 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 69126144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).