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

C18H22Cl2O4 — CID 91734307

IUPAC4-O-(2,3-dichlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
SMILESCCCCC(CC)COC(=O)/C=C/C(=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C18H22Cl2O4/c1-3-5-7-13(4-2)12-23-16(21)10-11-17(22)24-15-9-6-8-14(19)18(15)20/h6,8-11,13H,3-5,7,12H2,1-2H3/b11-10+
InChIKeyNFJXBCLWIXCWHC-ZHACJKMWSA-N
MW373.28 g/mol
LogP5.21
Rot. Bonds9

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

4-O-(2,3-dichlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate (PubChem CID 91734307) has the molecular formula C18H22Cl2O4 and a molecular weight of 373.28 g/mol. Its IUPAC name is 4-O-(2,3-dichlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,3-dichlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
PubChem CID91734307
Molecular FormulaC18H22Cl2O4
Molecular Weight373.28 g/mol
Exact Mass372.09
IUPAC Name4-O-(2,3-dichlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
SMILESCCCCC(CC)COC(=O)/C=C/C(=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C18H22Cl2O4/c1-3-5-7-13(4-2)12-23-16(21)10-11-17(22)24-15-9-6-8-14(19)18(15)20/h6,8-11,13H,3-5,7,12H2,1-2H3/b11-10+
InChIKeyNFJXBCLWIXCWHC-ZHACJKMWSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.28
LogP ≤ 55.21
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 4-O-(2,3-dichlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,3-dichlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate (CID 91734307) is 4-O-(2,3-dichlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,3-dichlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,3-dichlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate is CCCCC(CC)COC(=O)/C=C/C(=O)Oc1cccc(Cl)c1Cl.
What is the InChIKey of 4-O-(2,3-dichlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate?
The InChIKey is NFJXBCLWIXCWHC-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H22Cl2O4/c1-3-5-7-13(4-2)12-23-16(21)10-11-17(22)24-15-9-6-8-14(19)18(15)20/h6,8-11,13H,3-5,7,12H2,1-2H3/b11-10+.
What are the key properties of 4-O-(2,3-dichlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate?
4-O-(2,3-dichlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate has a molecular weight of 373.28 g/mol, XLogP of 5.21, 9 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-(2-ethylhexyl) (E)-but-2-enedioate is sourced from PubChem (CID 91734307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).