[2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate

C14H17ClO4 — CID 88741415

IUPAC[2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate
SMILESCCOC(=O)OC1(CCCc2cccc(Cl)c2)CO1
InChIInChI=1S/C14H17ClO4/c1-2-17-13(16)19-14(10-18-14)8-4-6-11-5-3-7-12(15)9-11/h3,5,7,9H,2,4,6,8,10H2,1H3
InChIKeyHVLGLEAYWZJYDA-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.56
Rot. Bonds6

About [2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate

[2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate (PubChem CID 88741415) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is [2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate
PubChem CID88741415
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name[2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate
SMILESCCOC(=O)OC1(CCCc2cccc(Cl)c2)CO1
InChIInChI=1S/C14H17ClO4/c1-2-17-13(16)19-14(10-18-14)8-4-6-11-5-3-7-12(15)9-11/h3,5,7,9H,2,4,6,8,10H2,1H3
InChIKeyHVLGLEAYWZJYDA-UHFFFAOYSA-N
XLogP3.56
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate
CID 12932111
ethyl [2-(6-phenylhexyl)oxiran-2-yl] carbonate
CID 88740780
[2-[5-(4-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate
CID 88684257
ethyl [2-[2-(4-phenylbutoxy)ethyl]oxiran-2-yl] carbonate
CID 88707237
5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
CID 54177439
ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate
CID 12932093
ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate
CID 18370564
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
[2-[4-(3-chlorophenyl)butan-2-yl]oxiran-2-yl] methyl carbonate
CID 88684269
3-(3-chlorophenyl)propyl 2-methylprop-2-enoate
CID 163407359
6-(3-chlorophenyl)hexan-3-one
CID 64520537
2-(3-chlorophenyl)ethyl pentanoate
CID 141256814

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate?
The IUPAC name of [2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate (CID 88741415) is [2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate.
What is the SMILES notation for [2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate?
The canonical SMILES for [2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate is CCOC(=O)OC1(CCCc2cccc(Cl)c2)CO1.
What is the InChIKey of [2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate?
The InChIKey is HVLGLEAYWZJYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-2-17-13(16)19-14(10-18-14)8-4-6-11-5-3-7-12(15)9-11/h3,5,7,9H,2,4,6,8,10H2,1H3.
What are the key properties of [2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate?
[2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate has a molecular weight of 284.74 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate is sourced from PubChem (CID 88741415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).