1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate

C15H16Cl2O4 — CID 91714980

IUPAC1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
SMILESCCC(OC(=O)/C=C/C(=O)OCC(Cl)Cl)c1ccccc1
InChIInChI=1S/C15H16Cl2O4/c1-2-12(11-6-4-3-5-7-11)21-15(19)9-8-14(18)20-10-13(16)17/h3-9,12-13H,2,10H2,1H3/b9-8+
InChIKeyLJAZILGVFMIGHS-CMDGGOBGSA-N
MW331.20 g/mol
LogP3.58
Rot. Bonds7

About 1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate

1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate (PubChem CID 91714980) has the molecular formula C15H16Cl2O4 and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
PubChem CID91714980
Molecular FormulaC15H16Cl2O4
Molecular Weight331.20 g/mol
Exact Mass330.04
IUPAC Name1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
SMILESCCC(OC(=O)/C=C/C(=O)OCC(Cl)Cl)c1ccccc1
InChIInChI=1S/C15H16Cl2O4/c1-2-12(11-6-4-3-5-7-11)21-15(19)9-8-14(18)20-10-13(16)17/h3-9,12-13H,2,10H2,1H3/b9-8+
InChIKeyLJAZILGVFMIGHS-CMDGGOBGSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91721891
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
1-phenylpropyl (E)-but-2-enoate
CID 22706710
[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
1-phenylpropyl 2-phenylpropanoate
CID 174489936
1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate
CID 67579061
1-phenylpropyl prop-2-enoate;sulfuric acid
CID 174783209
1-phenylpropyl 2-hydroxyacetate
CID 174847309
1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492397
4-O-(2,2-dichloroethyl) 1-O-pentyl (E)-but-2-enedioate
CID 91695503
1-phenylpropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420091
(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
CID 18458468

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate (CID 91714980) is 1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate is CCC(OC(=O)/C=C/C(=O)OCC(Cl)Cl)c1ccccc1.
What is the InChIKey of 1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate?
The InChIKey is LJAZILGVFMIGHS-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H16Cl2O4/c1-2-12(11-6-4-3-5-7-11)21-15(19)9-8-14(18)20-10-13(16)17/h3-9,12-13H,2,10H2,1H3/b9-8+.
What are the key properties of 1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate?
1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate has a molecular weight of 331.20 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91714980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).