1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate

C13H11Cl3O4 — CID 91716972

IUPAC1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H11Cl3O4/c1-2-5-19-12(17)3-4-13(18)20-11-7-9(15)8(14)6-10(11)16/h3-4,6-7H,2,5H2,1H3/b4-3+
InChIKeyCFQPOUXSYAHDSJ-ONEGZZNKSA-N
MW337.59 g/mol
LogP4.06
Rot. Bonds5

About 1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate

1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate (PubChem CID 91716972) has the molecular formula C13H11Cl3O4 and a molecular weight of 337.59 g/mol. Its IUPAC name is 1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate
PubChem CID91716972
Molecular FormulaC13H11Cl3O4
Molecular Weight337.59 g/mol
Exact Mass335.97
IUPAC Name1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H11Cl3O4/c1-2-5-19-12(17)3-4-13(18)20-11-7-9(15)8(14)6-10(11)16/h3-4,6-7H,2,5H2,1H3/b4-3+
InChIKeyCFQPOUXSYAHDSJ-ONEGZZNKSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.59
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate
CID 91717008
4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate
CID 91717004
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate
CID 91734305
ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate
CID 5383982
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
CID 91725240
4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate
CID 91716983
1-O-propyl 4-O-silyl but-2-enedioate
CID 154277223
4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694989
1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate
CID 91735996
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate
CID 91711276

Frequently Asked Questions

What is the IUPAC name of 1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate (CID 91716972) is 1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate is CCCOC(=O)/C=C/C(=O)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate?
The InChIKey is CFQPOUXSYAHDSJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H11Cl3O4/c1-2-5-19-12(17)3-4-13(18)20-11-7-9(15)8(14)6-10(11)16/h3-4,6-7H,2,5H2,1H3/b4-3+.
What are the key properties of 1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate?
1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate has a molecular weight of 337.59 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate is sourced from PubChem (CID 91716972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).