[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate

C32H36O4S — CID 23432211

IUPAC[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)/C=C/CCCCC)cc3)s2)cc1
InChIInChI=1S/C32H36O4S/c1-3-5-7-9-11-13-31(33)35-27-19-15-25(16-20-27)29-23-24-30(37-29)26-17-21-28(22-18-26)36-32(34)14-12-10-8-6-4-2/h11-24H,3-10H2,1-2H3/b13-11+,14-12+
InChIKeyZBDOBUJLGPUDQG-PHEQNACWSA-N
MW516.70 g/mol
LogP9.17
Rot. Bonds14

About [4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate

[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate (PubChem CID 23432211) has the molecular formula C32H36O4S and a molecular weight of 516.70 g/mol. Its IUPAC name is [4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate.

Molecular Properties

Compound Name[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
PubChem CID23432211
Molecular FormulaC32H36O4S
Molecular Weight516.70 g/mol
Exact Mass516.23
IUPAC Name[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)/C=C/CCCCC)cc3)s2)cc1
InChIInChI=1S/C32H36O4S/c1-3-5-7-9-11-13-31(33)35-27-19-15-25(16-20-27)29-23-24-30(37-29)26-17-21-28(22-18-26)36-32(34)14-12-10-8-6-4-2/h11-24H,3-10H2,1-2H3/b13-11+,14-12+
InChIKeyZBDOBUJLGPUDQG-PHEQNACWSA-N
XLogP9.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.70
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate
CID 23432034
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]furan-2-yl]phenyl] (E)-oct-2-enoate
CID 23432260
phenyl (E)-triacont-2-enoate
CID 23321595
phenyl docos-2-enoate
CID 54459055
[5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate
CID 23432243
4-tetradec-2-enoyloxybenzenesulfonic acid
CID 56632393
4-heptadec-2-enoyloxybenzenesulfonic acid
CID 56610861
[4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate
CID 23432251
(4-methoxyphenyl) 4-oct-2-enoyloxybenzoate
CID 54408453
[4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate
CID 101164553
[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate
CID 23432207
[4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
CID 23432060

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate?
The IUPAC name of [4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate (CID 23432211) is [4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate.
What is the SMILES notation for [4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate?
The canonical SMILES for [4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate is CCCCC/C=C/C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)/C=C/CCCCC)cc3)s2)cc1.
What is the InChIKey of [4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate?
The InChIKey is ZBDOBUJLGPUDQG-PHEQNACWSA-N. The full InChI is InChI=1S/C32H36O4S/c1-3-5-7-9-11-13-31(33)35-27-19-15-25(16-20-27)29-23-24-30(37-29)26-17-21-28(22-18-26)36-32(34)14-12-10-8-6-4-2/h11-24H,3-10H2,1-2H3/b13-11+,14-12+.
What are the key properties of [4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate?
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate has a molecular weight of 516.70 g/mol, XLogP of 9.17, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate is sourced from PubChem (CID 23432211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).