4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate

C16H18O7 — CID 69127135

IUPAC4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(C)C(=O)Oc1ccccc1OC
InChIInChI=1S/C16H18O7/c1-11(10-22-15(18)9-8-14(17)21-3)16(19)23-13-7-5-4-6-12(13)20-2/h4-9,11H,10H2,1-3H3/b9-8+
InChIKeyFEBAKDNUWAZKHO-CMDGGOBGSA-N
MW322.31 g/mol
LogP1.51
Rot. Bonds7

About 4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 69127135) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID69127135
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(C)C(=O)Oc1ccccc1OC
InChIInChI=1S/C16H18O7/c1-11(10-22-15(18)9-8-14(17)21-3)16(19)23-13-7-5-4-6-12(13)20-2/h4-9,11H,10H2,1-3H3/b9-8+
InChIKeyFEBAKDNUWAZKHO-CMDGGOBGSA-N
XLogP1.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.51
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'}

Analyze 4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate
CID 142671274
4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91721494
(2-methoxyphenyl) 2-methylpropanoate
CID 836904
3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate
CID 57097256
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91721489
4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate
CID 126492372
1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126483243
methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
CID 851837
1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate
CID 40577642
(2-methoxyphenyl) N-propan-2-ylcarbamate
CID 2802349

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate (CID 69127135) is 4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(C)C(=O)Oc1ccccc1OC.
What is the InChIKey of 4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is FEBAKDNUWAZKHO-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18O7/c1-11(10-22-15(18)9-8-14(17)21-3)16(19)23-13-7-5-4-6-12(13)20-2/h4-9,11H,10H2,1-3H3/b9-8+.
What are the key properties of 4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 322.31 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 69127135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).