ethyl 5-(4-bromophenyl)oxepane-4-carboxylate

C15H19BrO3 — CID 144536290

IUPACethyl 5-(4-bromophenyl)oxepane-4-carboxylate
SMILESCCOC(=O)C1CCOCCC1c1ccc(Br)cc1
InChIInChI=1S/C15H19BrO3/c1-2-19-15(17)14-8-10-18-9-7-13(14)11-3-5-12(16)6-4-11/h3-6,13-14H,2,7-10H2,1H3
InChIKeyWXLMFKDUGJNRKO-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.52
Rot. Bonds3

About ethyl 5-(4-bromophenyl)oxepane-4-carboxylate

ethyl 5-(4-bromophenyl)oxepane-4-carboxylate (PubChem CID 144536290) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)oxepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)oxepane-4-carboxylate
PubChem CID144536290
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Nameethyl 5-(4-bromophenyl)oxepane-4-carboxylate
SMILESCCOC(=O)C1CCOCCC1c1ccc(Br)cc1
InChIInChI=1S/C15H19BrO3/c1-2-19-15(17)14-8-10-18-9-7-13(14)11-3-5-12(16)6-4-11/h3-6,13-14H,2,7-10H2,1H3
InChIKeyWXLMFKDUGJNRKO-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)oxepane-4-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)oxepane-4-carboxylate (CID 144536290) is ethyl 5-(4-bromophenyl)oxepane-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)oxepane-4-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)oxepane-4-carboxylate is CCOC(=O)C1CCOCCC1c1ccc(Br)cc1.
What is the InChIKey of ethyl 5-(4-bromophenyl)oxepane-4-carboxylate?
The InChIKey is WXLMFKDUGJNRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-2-19-15(17)14-8-10-18-9-7-13(14)11-3-5-12(16)6-4-11/h3-6,13-14H,2,7-10H2,1H3.
What are the key properties of ethyl 5-(4-bromophenyl)oxepane-4-carboxylate?
ethyl 5-(4-bromophenyl)oxepane-4-carboxylate has a molecular weight of 327.22 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)oxepane-4-carboxylate is sourced from PubChem (CID 144536290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).