ethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate

C15H18FIO3 — CID 114774198

IUPACethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(I)C(OCc2ccccc2F)C1
InChIInChI=1S/C15H18FIO3/c1-2-19-15(18)11-7-13(17)14(8-11)20-9-10-5-3-4-6-12(10)16/h3-6,11,13-14H,2,7-9H2,1H3
InChIKeyAJZDPWULHSQPBP-UHFFFAOYSA-N
MW392.21 g/mol
LogP3.49
Rot. Bonds5

About ethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate

ethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate (PubChem CID 114774198) has the molecular formula C15H18FIO3 and a molecular weight of 392.21 g/mol. Its IUPAC name is ethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate
PubChem CID114774198
Molecular FormulaC15H18FIO3
Molecular Weight392.21 g/mol
Exact Mass392.03
IUPAC Nameethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(I)C(OCc2ccccc2F)C1
InChIInChI=1S/C15H18FIO3/c1-2-19-15(18)11-7-13(17)14(8-11)20-9-10-5-3-4-6-12(10)16/h3-6,11,13-14H,2,7-9H2,1H3
InChIKeyAJZDPWULHSQPBP-UHFFFAOYSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate (CID 114774198) is ethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate is CCOC(=O)C1CC(I)C(OCc2ccccc2F)C1.
What is the InChIKey of ethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate?
The InChIKey is AJZDPWULHSQPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FIO3/c1-2-19-15(18)11-7-13(17)14(8-11)20-9-10-5-3-4-6-12(10)16/h3-6,11,13-14H,2,7-9H2,1H3.
What are the key properties of ethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate?
ethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate has a molecular weight of 392.21 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate is sourced from PubChem (CID 114774198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).