bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate

C22H20O8 — CID 58764671

IUPACbis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate
SMILESCCOC(=O)c1ccc(OC(=O)/C=C\C(=O)Oc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C22H20O8/c1-3-27-21(25)15-5-9-17(10-6-15)29-19(23)13-14-20(24)30-18-11-7-16(8-12-18)22(26)28-4-2/h5-14H,3-4H2,1-2H3/b14-13-
InChIKeyFLLUSTCLUVMCCZ-YPKPFQOOSA-N
MW412.39 g/mol
LogP3.11
Rot. Bonds8

About bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate

bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate (PubChem CID 58764671) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate
PubChem CID58764671
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Namebis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate
SMILESCCOC(=O)c1ccc(OC(=O)/C=C\C(=O)Oc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C22H20O8/c1-3-27-21(25)15-5-9-17(10-6-15)29-19(23)13-14-20(24)30-18-11-7-16(8-12-18)22(26)28-4-2/h5-14H,3-4H2,1-2H3/b14-13-
InChIKeyFLLUSTCLUVMCCZ-YPKPFQOOSA-N
XLogP3.11
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.11
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

ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate
CID 6234523
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate
CID 143301485
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate
CID 91097231
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337
ethyl 4-(2-ethylbutoxy)benzoate
CID 82926863
ethyl 4-[(Z)-but-2-en-2-yl]benzoate
CID 145025321
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711

Frequently Asked Questions

What is the IUPAC name of bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate?
The IUPAC name of bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate (CID 58764671) is bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate is CCOC(=O)c1ccc(OC(=O)/C=C\C(=O)Oc2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate?
The InChIKey is FLLUSTCLUVMCCZ-YPKPFQOOSA-N. The full InChI is InChI=1S/C22H20O8/c1-3-27-21(25)15-5-9-17(10-6-15)29-19(23)13-14-20(24)30-18-11-7-16(8-12-18)22(26)28-4-2/h5-14H,3-4H2,1-2H3/b14-13-.
What are the key properties of bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate?
bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate has a molecular weight of 412.39 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate is sourced from PubChem (CID 58764671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).