diethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate

C24H24Cl2O6 — CID 11317579

IUPACdiethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate
SMILESCCOC(=O)C(=C(\Cl)Oc1ccc(C)cc1)/C(C(=O)OCC)=C(/Cl)Oc1ccc(C)cc1
InChIInChI=1S/C24H24Cl2O6/c1-5-29-23(27)19(21(25)31-17-11-7-15(3)8-12-17)20(24(28)30-6-2)22(26)32-18-13-9-16(4)10-14-18/h7-14H,5-6H2,1-4H3/b21-19+,22-20+
InChIKeyJDHKBUWMWPPNJW-FLFKKZLDSA-N
MW479.36 g/mol
LogP5.79
Rot. Bonds9

About diethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate

diethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate (PubChem CID 11317579) has the molecular formula C24H24Cl2O6 and a molecular weight of 479.36 g/mol. Its IUPAC name is diethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate.

Molecular Properties

Compound Namediethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate
PubChem CID11317579
Molecular FormulaC24H24Cl2O6
Molecular Weight479.36 g/mol
Exact Mass478.09
IUPAC Namediethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate
SMILESCCOC(=O)C(=C(\Cl)Oc1ccc(C)cc1)/C(C(=O)OCC)=C(/Cl)Oc1ccc(C)cc1
InChIInChI=1S/C24H24Cl2O6/c1-5-29-23(27)19(21(25)31-17-11-7-15(3)8-12-17)20(24(28)30-6-2)22(26)32-18-13-9-16(4)10-14-18/h7-14H,5-6H2,1-4H3/b21-19+,22-20+
InChIKeyJDHKBUWMWPPNJW-FLFKKZLDSA-N
XLogP5.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.36
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
CID 174582016
ethyl 2-(4-methylphenyl)sulfanylprop-2-enoate
CID 91875319
ethane;(4-methylphenyl) carbonochloridate;uranium
CID 176941938
[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-oxobutanoate
CID 59734862
bis(4-methylphenyl) butanedioate
CID 14740597
(4-methylphenyl) hydrogen carbonate
CID 19016637
bis(4-methylphenyl) carbonate;ethane
CID 145416039
diethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate
CID 138567192
3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione
CID 134921509
(4-methylphenyl) acetate;zinc
CID 159589232
bis(4-methylphenyl) hexanedioate
CID 521615
(4-methylphenyl) 2-ethylsulfonylacetate
CID 86219817

Frequently Asked Questions

What is the IUPAC name of diethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate?
The IUPAC name of diethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate (CID 11317579) is diethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate.
What is the SMILES notation for diethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate?
The canonical SMILES for diethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate is CCOC(=O)C(=C(\Cl)Oc1ccc(C)cc1)/C(C(=O)OCC)=C(/Cl)Oc1ccc(C)cc1.
What is the InChIKey of diethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate?
The InChIKey is JDHKBUWMWPPNJW-FLFKKZLDSA-N. The full InChI is InChI=1S/C24H24Cl2O6/c1-5-29-23(27)19(21(25)31-17-11-7-15(3)8-12-17)20(24(28)30-6-2)22(26)32-18-13-9-16(4)10-14-18/h7-14H,5-6H2,1-4H3/b21-19+,22-20+.
What are the key properties of diethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate?
diethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate has a molecular weight of 479.36 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate is sourced from PubChem (CID 11317579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).