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

C13H12Cl2O4 — CID 91717008

IUPAC4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2O4/c1-2-7-18-12(16)5-6-13(17)19-9-3-4-10(14)11(15)8-9/h3-6,8H,2,7H2,1H3/b6-5+
InChIKeyCSZOMICJWRANGB-AATRIKPKSA-N
MW303.14 g/mol
LogP3.41
Rot. Bonds5

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

4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate (PubChem CID 91717008) has the molecular formula C13H12Cl2O4 and a molecular weight of 303.14 g/mol. Its IUPAC name is 4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate
PubChem CID91717008
Molecular FormulaC13H12Cl2O4
Molecular Weight303.14 g/mol
Exact Mass302.01
IUPAC Name4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2O4/c1-2-7-18-12(16)5-6-13(17)19-9-3-4-10(14)11(15)8-9/h3-6,8H,2,7H2,1H3/b6-5+
InChIKeyCSZOMICJWRANGB-AATRIKPKSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 53.41
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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Related Compounds

1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate
CID 91716972
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730763
(3,4-dichlorophenyl) (E)-but-2-enoate
CID 12664415
7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate
CID 91712663
4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate
CID 91717004
4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725256
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
(3,4-dichlorophenyl) 2-methylpentanoate
CID 91695915
4-O-(3-chlorophenyl) 1-O-octyl (E)-but-2-enedioate
CID 91734269
(3,4-dichlorophenyl) 3-methylbut-2-enoate
CID 532360
4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate
CID 91711218

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate (CID 91717008) is 4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate is CCCOC(=O)/C=C/C(=O)Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate?
The InChIKey is CSZOMICJWRANGB-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12Cl2O4/c1-2-7-18-12(16)5-6-13(17)19-9-3-4-10(14)11(15)8-9/h3-6,8H,2,7H2,1H3/b6-5+.
What are the key properties of 4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate?
4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate has a molecular weight of 303.14 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate is sourced from PubChem (CID 91717008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).