ethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate

C15H18BrFO3 — CID 139576282

IUPACethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(F)ccc1OC(/C=C/Br)CC
InChIInChI=1S/C15H18BrFO3/c1-3-13(7-8-16)20-14-6-5-12(17)9-11(14)10-15(18)19-4-2/h5-9,13H,3-4,10H2,1-2H3/b8-7+
InChIKeyZILVTYNCHUIWCX-BQYQJAHWSA-N
MW345.21 g/mol
LogP4.00
Rot. Bonds7

About ethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate

ethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate (PubChem CID 139576282) has the molecular formula C15H18BrFO3 and a molecular weight of 345.21 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate
PubChem CID139576282
Molecular FormulaC15H18BrFO3
Molecular Weight345.21 g/mol
Exact Mass344.04
IUPAC Nameethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(F)ccc1OC(/C=C/Br)CC
InChIInChI=1S/C15H18BrFO3/c1-3-13(7-8-16)20-14-6-5-12(17)9-11(14)10-15(18)19-4-2/h5-9,13H,3-4,10H2,1-2H3/b8-7+
InChIKeyZILVTYNCHUIWCX-BQYQJAHWSA-N
XLogP4.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 139576612
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ethyl 2-[5-amino-2-(trifluoromethoxy)phenyl]acetate
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ethyl 5-fluoro-2-propan-2-yloxybenzoate
CID 82551429
ethyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
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CID 171016415

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate (CID 139576282) is ethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate is CCOC(=O)Cc1cc(F)ccc1OC(/C=C/Br)CC.
What is the InChIKey of ethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate?
The InChIKey is ZILVTYNCHUIWCX-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H18BrFO3/c1-3-13(7-8-16)20-14-6-5-12(17)9-11(14)10-15(18)19-4-2/h5-9,13H,3-4,10H2,1-2H3/b8-7+.
What are the key properties of ethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate?
ethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate has a molecular weight of 345.21 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate is sourced from PubChem (CID 139576282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).