ethyl 2-[2-[(4-bromophenyl)methyl]pentyl]oxirane-2-carboxylate

C17H23BrO3 — CID 88730892

IUPACethyl 2-[2-[(4-bromophenyl)methyl]pentyl]oxirane-2-carboxylate
SMILESCCCC(Cc1ccc(Br)cc1)CC1(C(=O)OCC)CO1
InChIInChI=1S/C17H23BrO3/c1-3-5-14(10-13-6-8-15(18)9-7-13)11-17(12-21-17)16(19)20-4-2/h6-9,14H,3-5,10-12H2,1-2H3
InChIKeyQHWQMUIYCDYMKW-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.13
Rot. Bonds8

About ethyl 2-[2-[(4-bromophenyl)methyl]pentyl]oxirane-2-carboxylate

ethyl 2-[2-[(4-bromophenyl)methyl]pentyl]oxirane-2-carboxylate (PubChem CID 88730892) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is ethyl 2-[2-[(4-bromophenyl)methyl]pentyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-bromophenyl)methyl]pentyl]oxirane-2-carboxylate
PubChem CID88730892
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Nameethyl 2-[2-[(4-bromophenyl)methyl]pentyl]oxirane-2-carboxylate
SMILESCCCC(Cc1ccc(Br)cc1)CC1(C(=O)OCC)CO1
InChIInChI=1S/C17H23BrO3/c1-3-5-14(10-13-6-8-15(18)9-7-13)11-17(12-21-17)16(19)20-4-2/h6-9,14H,3-5,10-12H2,1-2H3
InChIKeyQHWQMUIYCDYMKW-UHFFFAOYSA-N
XLogP4.13
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-bromophenyl)methyl]pentyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 2-[2-[(4-bromophenyl)methyl]pentyl]oxirane-2-carboxylate (CID 88730892) is ethyl 2-[2-[(4-bromophenyl)methyl]pentyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(4-bromophenyl)methyl]pentyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-[2-[(4-bromophenyl)methyl]pentyl]oxirane-2-carboxylate is CCCC(Cc1ccc(Br)cc1)CC1(C(=O)OCC)CO1.
What is the InChIKey of ethyl 2-[2-[(4-bromophenyl)methyl]pentyl]oxirane-2-carboxylate?
The InChIKey is QHWQMUIYCDYMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-3-5-14(10-13-6-8-15(18)9-7-13)11-17(12-21-17)16(19)20-4-2/h6-9,14H,3-5,10-12H2,1-2H3.
What are the key properties of ethyl 2-[2-[(4-bromophenyl)methyl]pentyl]oxirane-2-carboxylate?
ethyl 2-[2-[(4-bromophenyl)methyl]pentyl]oxirane-2-carboxylate has a molecular weight of 355.27 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-bromophenyl)methyl]pentyl]oxirane-2-carboxylate is sourced from PubChem (CID 88730892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).