1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate

C18H22Cl2O4 — CID 91695018

IUPAC1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1ccc(Cl)cc1)OCCCCCCCCCl
InChIInChI=1S/C18H22Cl2O4/c19-13-5-3-1-2-4-6-14-23-17(21)11-12-18(22)24-16-9-7-15(20)8-10-16/h7-12H,1-6,13-14H2/b12-11+
InChIKeyKOKFVOREEYHZOP-VAWYXSNFSA-N
MW373.28 g/mol
LogP4.92
Rot. Bonds11

About 1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate

1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate (PubChem CID 91695018) has the molecular formula C18H22Cl2O4 and a molecular weight of 373.28 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate
PubChem CID91695018
Molecular FormulaC18H22Cl2O4
Molecular Weight373.28 g/mol
Exact Mass372.09
IUPAC Name1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1ccc(Cl)cc1)OCCCCCCCCCl
InChIInChI=1S/C18H22Cl2O4/c19-13-5-3-1-2-4-6-14-23-17(21)11-12-18(22)24-16-9-7-15(20)8-10-16/h7-12H,1-6,13-14H2/b12-11+
InChIKeyKOKFVOREEYHZOP-VAWYXSNFSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725256
1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate
CID 91709936
(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid
CID 6439541
4-O-(10-chlorodecyl) 1-O-decyl (E)-but-2-enedioate
CID 91692571
4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694755
4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate
CID 91701351
4-O-(3-chlorophenyl) 1-O-octyl (E)-but-2-enedioate
CID 91734269
1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698433
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate
CID 91713083
2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate
CID 6422740

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate (CID 91695018) is 1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1ccc(Cl)cc1)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate?
The InChIKey is KOKFVOREEYHZOP-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H22Cl2O4/c19-13-5-3-1-2-4-6-14-23-17(21)11-12-18(22)24-16-9-7-15(20)8-10-16/h7-12H,1-6,13-14H2/b12-11+.
What are the key properties of 1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate?
1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate has a molecular weight of 373.28 g/mol, XLogP of 4.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate is sourced from PubChem (CID 91695018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).