2-[[4-[4-[3-[3-ethyl-1-(oxiran-2-yl)heptoxy]phenyl]cyclohexa-2,5-dien-1-yl]phenoxy]methyl]oxirane

C32H40O4 — CID 87633631

IUPAC2-[[4-[4-[3-[3-ethyl-1-(oxiran-2-yl)heptoxy]phenyl]cyclohexa-2,5-dien-1-yl]phenoxy]methyl]oxirane
SMILESCCCCC(CC)CC(Oc1cccc(C2C=CC(c3ccc(OCC4CO4)cc3)C=C2)c1)C1CO1
InChIInChI=1S/C32H40O4/c1-3-5-7-23(4-2)18-31(32-22-35-32)36-29-9-6-8-27(19-29)26-12-10-24(11-13-26)25-14-16-28(17-15-25)33-20-30-21-34-30/h6,8-17,19,23-24,26,30-32H,3-5,7,18,20-22H2,1-2H3
InChIKeyHYLYOPIUCSBGIQ-UHFFFAOYSA-N
MW488.67 g/mol
LogP7.21
Rot. Bonds14

About 2-[[4-[4-[3-[3-ethyl-1-(oxiran-2-yl)heptoxy]phenyl]cyclohexa-2,5-dien-1-yl]phenoxy]methyl]oxirane

2-[[4-[4-[3-[3-ethyl-1-(oxiran-2-yl)heptoxy]phenyl]cyclohexa-2,5-dien-1-yl]phenoxy]methyl]oxirane (PubChem CID 87633631) has the molecular formula C32H40O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is 2-[[4-[4-[3-[3-ethyl-1-(oxiran-2-yl)heptoxy]phenyl]cyclohexa-2,5-dien-1-yl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[4-[3-[3-ethyl-1-(oxiran-2-yl)heptoxy]phenyl]cyclohexa-2,5-dien-1-yl]phenoxy]methyl]oxirane
PubChem CID87633631
Molecular FormulaC32H40O4
Molecular Weight488.67 g/mol
Exact Mass488.29
IUPAC Name2-[[4-[4-[3-[3-ethyl-1-(oxiran-2-yl)heptoxy]phenyl]cyclohexa-2,5-dien-1-yl]phenoxy]methyl]oxirane
SMILESCCCCC(CC)CC(Oc1cccc(C2C=CC(c3ccc(OCC4CO4)cc3)C=C2)c1)C1CO1
InChIInChI=1S/C32H40O4/c1-3-5-7-23(4-2)18-31(32-22-35-32)36-29-9-6-8-27(19-29)26-12-10-24(11-13-26)25-14-16-28(17-15-25)33-20-30-21-34-30/h6,8-17,19,23-24,26,30-32H,3-5,7,18,20-22H2,1-2H3
InChIKeyHYLYOPIUCSBGIQ-UHFFFAOYSA-N
XLogP7.21
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-[3-ethyl-1-(oxiran-2-yl)heptoxy]phenyl]cyclohexa-2,5-dien-1-yl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[4-[3-[3-ethyl-1-(oxiran-2-yl)heptoxy]phenyl]cyclohexa-2,5-dien-1-yl]phenoxy]methyl]oxirane (CID 87633631) is 2-[[4-[4-[3-[3-ethyl-1-(oxiran-2-yl)heptoxy]phenyl]cyclohexa-2,5-dien-1-yl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[4-[3-[3-ethyl-1-(oxiran-2-yl)heptoxy]phenyl]cyclohexa-2,5-dien-1-yl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[4-[3-[3-ethyl-1-(oxiran-2-yl)heptoxy]phenyl]cyclohexa-2,5-dien-1-yl]phenoxy]methyl]oxirane is CCCCC(CC)CC(Oc1cccc(C2C=CC(c3ccc(OCC4CO4)cc3)C=C2)c1)C1CO1.
What is the InChIKey of 2-[[4-[4-[3-[3-ethyl-1-(oxiran-2-yl)heptoxy]phenyl]cyclohexa-2,5-dien-1-yl]phenoxy]methyl]oxirane?
The InChIKey is HYLYOPIUCSBGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O4/c1-3-5-7-23(4-2)18-31(32-22-35-32)36-29-9-6-8-27(19-29)26-12-10-24(11-13-26)25-14-16-28(17-15-25)33-20-30-21-34-30/h6,8-17,19,23-24,26,30-32H,3-5,7,18,20-22H2,1-2H3.
What are the key properties of 2-[[4-[4-[3-[3-ethyl-1-(oxiran-2-yl)heptoxy]phenyl]cyclohexa-2,5-dien-1-yl]phenoxy]methyl]oxirane?
2-[[4-[4-[3-[3-ethyl-1-(oxiran-2-yl)heptoxy]phenyl]cyclohexa-2,5-dien-1-yl]phenoxy]methyl]oxirane has a molecular weight of 488.67 g/mol, XLogP of 7.21, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[3-[3-ethyl-1-(oxiran-2-yl)heptoxy]phenyl]cyclohexa-2,5-dien-1-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 87633631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).