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

C22H30Cl2O4 — CID 91694989

IUPAC4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C22H30Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-17-27-20(25)15-16-21(26)28-19-14-12-13-18(23)22(19)24/h12-16H,2-11,17H2,1H3/b16-15+
InChIKeyFEHKLQAIAWHDOM-FOCLMDBBSA-N
MW429.38 g/mol
LogP6.92
Rot. Bonds14

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

4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate (PubChem CID 91694989) has the molecular formula C22H30Cl2O4 and a molecular weight of 429.38 g/mol. Its IUPAC name is 4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate
PubChem CID91694989
Molecular FormulaC22H30Cl2O4
Molecular Weight429.38 g/mol
Exact Mass428.15
IUPAC Name4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C22H30Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-17-27-20(25)15-16-21(26)28-19-14-12-13-18(23)22(19)24/h12-16H,2-11,17H2,1H3/b16-15+
InChIKeyFEHKLQAIAWHDOM-FOCLMDBBSA-N
XLogP6.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.38
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate with MolForge

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Related Compounds

1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate
CID 91734305
1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate
CID 91728061
4-O-(2,3-dichlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91734307
1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate
CID 91728031
5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
CID 91706953
5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
CID 91709298
4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725252
1-O-(2,3-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate
CID 91701025
4-O-(3-chlorophenyl) 1-O-octyl (E)-but-2-enedioate
CID 91734269
5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
CID 91708768
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91725429

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate (CID 91694989) is 4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate is CCCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1cccc(Cl)c1Cl.
What is the InChIKey of 4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate?
The InChIKey is FEHKLQAIAWHDOM-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H30Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-17-27-20(25)15-16-21(26)28-19-14-12-13-18(23)22(19)24/h12-16H,2-11,17H2,1H3/b16-15+.
What are the key properties of 4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate?
4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate has a molecular weight of 429.38 g/mol, XLogP of 6.92, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate is sourced from PubChem (CID 91694989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).