2-iodoethyl 2,3-diphenylcycloprop-2-ene-1-carboxylate

C18H15IO2 — CID 91737295

IUPAC2-iodoethyl 2,3-diphenylcycloprop-2-ene-1-carboxylate
SMILESO=C(OCCI)C1C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C18H15IO2/c19-11-12-21-18(20)17-15(13-7-3-1-4-8-13)16(17)14-9-5-2-6-10-14/h1-10,17H,11-12H2
InChIKeyOBRMXVMQUCJSJM-UHFFFAOYSA-N
MW390.22 g/mol
LogP4.21
Rot. Bonds5

About 2-iodoethyl 2,3-diphenylcycloprop-2-ene-1-carboxylate

2-iodoethyl 2,3-diphenylcycloprop-2-ene-1-carboxylate (PubChem CID 91737295) has the molecular formula C18H15IO2 and a molecular weight of 390.22 g/mol. Its IUPAC name is 2-iodoethyl 2,3-diphenylcycloprop-2-ene-1-carboxylate.

Molecular Properties

Compound Name2-iodoethyl 2,3-diphenylcycloprop-2-ene-1-carboxylate
PubChem CID91737295
Molecular FormulaC18H15IO2
Molecular Weight390.22 g/mol
Exact Mass390.01
IUPAC Name2-iodoethyl 2,3-diphenylcycloprop-2-ene-1-carboxylate
SMILESO=C(OCCI)C1C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C18H15IO2/c19-11-12-21-18(20)17-15(13-7-3-1-4-8-13)16(17)14-9-5-2-6-10-14/h1-10,17H,11-12H2
InChIKeyOBRMXVMQUCJSJM-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodoethyl 2,3-diphenylcycloprop-2-ene-1-carboxylate?
The IUPAC name of 2-iodoethyl 2,3-diphenylcycloprop-2-ene-1-carboxylate (CID 91737295) is 2-iodoethyl 2,3-diphenylcycloprop-2-ene-1-carboxylate.
What is the SMILES notation for 2-iodoethyl 2,3-diphenylcycloprop-2-ene-1-carboxylate?
The canonical SMILES for 2-iodoethyl 2,3-diphenylcycloprop-2-ene-1-carboxylate is O=C(OCCI)C1C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 2-iodoethyl 2,3-diphenylcycloprop-2-ene-1-carboxylate?
The InChIKey is OBRMXVMQUCJSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IO2/c19-11-12-21-18(20)17-15(13-7-3-1-4-8-13)16(17)14-9-5-2-6-10-14/h1-10,17H,11-12H2.
What are the key properties of 2-iodoethyl 2,3-diphenylcycloprop-2-ene-1-carboxylate?
2-iodoethyl 2,3-diphenylcycloprop-2-ene-1-carboxylate has a molecular weight of 390.22 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethyl 2,3-diphenylcycloprop-2-ene-1-carboxylate is sourced from PubChem (CID 91737295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).