1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate

C16H9Cl3O4 — CID 91734075

IUPAC1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1cc(Cl)ccc1Cl)Oc1cccc(Cl)c1
InChIInChI=1S/C16H9Cl3O4/c17-10-2-1-3-12(8-10)22-15(20)6-7-16(21)23-14-9-11(18)4-5-13(14)19/h1-9H/b7-6+
InChIKeyXEPNHJDMYDWNFZ-VOTSOKGWSA-N
MW371.60 g/mol
LogP4.71
Rot. Bonds4

About 1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate

1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate (PubChem CID 91734075) has the molecular formula C16H9Cl3O4 and a molecular weight of 371.60 g/mol. Its IUPAC name is 1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate
PubChem CID91734075
Molecular FormulaC16H9Cl3O4
Molecular Weight371.60 g/mol
Exact Mass369.96
IUPAC Name1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1cc(Cl)ccc1Cl)Oc1cccc(Cl)c1
InChIInChI=1S/C16H9Cl3O4/c17-10-2-1-3-12(8-10)22-15(20)6-7-16(21)23-14-9-11(18)4-5-13(14)19/h1-9H/b7-6+
InChIKeyXEPNHJDMYDWNFZ-VOTSOKGWSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.60
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate (CID 91734075) is 1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1cc(Cl)ccc1Cl)Oc1cccc(Cl)c1.
What is the InChIKey of 1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate?
The InChIKey is XEPNHJDMYDWNFZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H9Cl3O4/c17-10-2-1-3-12(8-10)22-15(20)6-7-16(21)23-14-9-11(18)4-5-13(14)19/h1-9H/b7-6+.
What are the key properties of 1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate?
1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate has a molecular weight of 371.60 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-chlorophenyl) 4-O-(2,5-dichlorophenyl) (E)-but-2-enedioate is sourced from PubChem (CID 91734075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).