[2-[4-(3,4-dichlorophenyl)butyl]oxiran-2-yl] ethyl carbonate

C15H18Cl2O4 — CID 88742172

IUPAC[2-[4-(3,4-dichlorophenyl)butyl]oxiran-2-yl] ethyl carbonate
SMILESCCOC(=O)OC1(CCCCc2ccc(Cl)c(Cl)c2)CO1
InChIInChI=1S/C15H18Cl2O4/c1-2-19-14(18)21-15(10-20-15)8-4-3-5-11-6-7-12(16)13(17)9-11/h6-7,9H,2-5,8,10H2,1H3
InChIKeyUHFNHXPZBOBHSR-UHFFFAOYSA-N
MW333.21 g/mol
LogP4.61
Rot. Bonds7

About [2-[4-(3,4-dichlorophenyl)butyl]oxiran-2-yl] ethyl carbonate

[2-[4-(3,4-dichlorophenyl)butyl]oxiran-2-yl] ethyl carbonate (PubChem CID 88742172) has the molecular formula C15H18Cl2O4 and a molecular weight of 333.21 g/mol. Its IUPAC name is [2-[4-(3,4-dichlorophenyl)butyl]oxiran-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-[4-(3,4-dichlorophenyl)butyl]oxiran-2-yl] ethyl carbonate
PubChem CID88742172
Molecular FormulaC15H18Cl2O4
Molecular Weight333.21 g/mol
Exact Mass332.06
IUPAC Name[2-[4-(3,4-dichlorophenyl)butyl]oxiran-2-yl] ethyl carbonate
SMILESCCOC(=O)OC1(CCCCc2ccc(Cl)c(Cl)c2)CO1
InChIInChI=1S/C15H18Cl2O4/c1-2-19-14(18)21-15(10-20-15)8-4-3-5-11-6-7-12(16)13(17)9-11/h6-7,9H,2-5,8,10H2,1H3
InChIKeyUHFNHXPZBOBHSR-UHFFFAOYSA-N
XLogP4.61
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-2-(3,4-Dichlorophenyl)ethenyl]-2-hexyl-1,3-dioxolane
CID 54607558
[2-[5-(4-Chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate
CID 23181425
4-[2-(2-Butoxyethoxy)ethyl]-1,2-dichlorobenzene
CID 54232462
2-[2-(3,4-Dichlorophenyl)propyl]-1,3-dioxolane
CID 57255262
1,2-dichloro-4-[(2R)-2-methyl-3-propan-2-yloxypropyl]benzene
CID 69419580
1,2-dichloro-4-[(2S)-2-methyl-3-propan-2-yloxypropyl]benzene
CID 69828005
1,2-Dichloro-4-(2-methoxypentyl)benzene
CID 71163636
[2-[2-[3-(3-Chlorophenyl)propoxy]ethyl]oxiran-2-yl] ethyl carbonate
CID 88141362
[2-[3-[2-(4-Chlorophenyl)ethoxy]propyl]oxiran-2-yl] ethyl carbonate
CID 88141721
[2-[5-[2-(4-Chlorophenyl)ethoxy]pentyl]oxiran-2-yl] methyl carbonate
CID 88149550
[2-[2-[(4-Chlorophenyl)methyl]hexyl]oxiran-2-yl] ethyl carbonate
CID 88683498
[2-[5-(2-Chlorophenyl)heptyl]oxiran-2-yl] ethyl carbonate
CID 88683510

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3,4-dichlorophenyl)butyl]oxiran-2-yl] ethyl carbonate?
The IUPAC name of [2-[4-(3,4-dichlorophenyl)butyl]oxiran-2-yl] ethyl carbonate (CID 88742172) is [2-[4-(3,4-dichlorophenyl)butyl]oxiran-2-yl] ethyl carbonate.
What is the SMILES notation for [2-[4-(3,4-dichlorophenyl)butyl]oxiran-2-yl] ethyl carbonate?
The canonical SMILES for [2-[4-(3,4-dichlorophenyl)butyl]oxiran-2-yl] ethyl carbonate is CCOC(=O)OC1(CCCCc2ccc(Cl)c(Cl)c2)CO1.
What is the InChIKey of [2-[4-(3,4-dichlorophenyl)butyl]oxiran-2-yl] ethyl carbonate?
The InChIKey is UHFNHXPZBOBHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2O4/c1-2-19-14(18)21-15(10-20-15)8-4-3-5-11-6-7-12(16)13(17)9-11/h6-7,9H,2-5,8,10H2,1H3.
What are the key properties of [2-[4-(3,4-dichlorophenyl)butyl]oxiran-2-yl] ethyl carbonate?
[2-[4-(3,4-dichlorophenyl)butyl]oxiran-2-yl] ethyl carbonate has a molecular weight of 333.21 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3,4-dichlorophenyl)butyl]oxiran-2-yl] ethyl carbonate is sourced from PubChem (CID 88742172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).