dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate

C20H16O8 — CID 130409788

IUPACdimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)/C=C/C(=O)Oc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C20H16O8/c1-25-19(23)13-10-14(20(24)26-2)12-16(11-13)28-18(22)9-8-17(21)27-15-6-4-3-5-7-15/h3-12H,1-2H3/b9-8+
InChIKeyUIXXETFLABQAII-CMDGGOBGSA-N
MW384.34 g/mol
LogP2.33
Rot. Bonds6

About dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate

dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate (PubChem CID 130409788) has the molecular formula C20H16O8 and a molecular weight of 384.34 g/mol. Its IUPAC name is dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate
PubChem CID130409788
Molecular FormulaC20H16O8
Molecular Weight384.34 g/mol
Exact Mass384.08
IUPAC Namedimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)/C=C/C(=O)Oc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C20H16O8/c1-25-19(23)13-10-14(20(24)26-2)12-16(11-13)28-18(22)9-8-17(21)27-15-6-4-3-5-7-15/h3-12H,1-2H3/b9-8+
InChIKeyUIXXETFLABQAII-CMDGGOBGSA-N
XLogP2.33
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
dimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate
CID 8018296
dimethyl 5-(2,2-diphenylacetyl)oxybenzene-1,3-dicarboxylate
CID 2463089
4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate
CID 130411741
dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 2462733
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate
CID 8895236
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924254
methyl 3,5-diacetyloxybenzoate
CID 7474700
CID 59716384
CID 59716384

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate (CID 130409788) is dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)/C=C/C(=O)Oc2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate?
The InChIKey is UIXXETFLABQAII-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H16O8/c1-25-19(23)13-10-14(20(24)26-2)12-16(11-13)28-18(22)9-8-17(21)27-15-6-4-3-5-7-15/h3-12H,1-2H3/b9-8+.
What are the key properties of dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate?
dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate has a molecular weight of 384.34 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 130409788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).