ethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate

C13H13BrF2O3 — CID 140722310

IUPACethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)Oc1c(F)cc(Br)cc1F
InChIInChI=1S/C13H13BrF2O3/c1-3-18-12(17)5-4-8(2)19-13-10(15)6-9(14)7-11(13)16/h4-8H,3H2,1-2H3/b5-4+/t8-/m0/s1
InChIKeyHAUNIFBBZDQMPE-ZJELKQJVSA-N
MW335.14 g/mol
LogP3.61
Rot. Bonds5

About ethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate

ethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate (PubChem CID 140722310) has the molecular formula C13H13BrF2O3 and a molecular weight of 335.14 g/mol. Its IUPAC name is ethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate
PubChem CID140722310
Molecular FormulaC13H13BrF2O3
Molecular Weight335.14 g/mol
Exact Mass334.00
IUPAC Nameethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)Oc1c(F)cc(Br)cc1F
InChIInChI=1S/C13H13BrF2O3/c1-3-18-12(17)5-4-8(2)19-13-10(15)6-9(14)7-11(13)16/h4-8H,3H2,1-2H3/b5-4+/t8-/m0/s1
InChIKeyHAUNIFBBZDQMPE-ZJELKQJVSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate
CID 175054974
ethyl 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 169481245
ethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate
CID 54017619
methyl (2R)-2-(4-bromo-2,6-difluorophenoxy)propanoate
CID 131748200
methyl 2-(4-bromo-2,6-difluorophenoxy)propanoate
CID 175054822
ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
CID 169481177
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl 2-(2,4-dibromo-6-fluorophenyl)acetate
CID 121228096
ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 70316429
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone
CID 83904296
ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride
CID 171226304

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate (CID 140722310) is ethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate is CCOC(=O)/C=C/[C@H](C)Oc1c(F)cc(Br)cc1F.
What is the InChIKey of ethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate?
The InChIKey is HAUNIFBBZDQMPE-ZJELKQJVSA-N. The full InChI is InChI=1S/C13H13BrF2O3/c1-3-18-12(17)5-4-8(2)19-13-10(15)6-9(14)7-11(13)16/h4-8H,3H2,1-2H3/b5-4+/t8-/m0/s1.
What are the key properties of ethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate?
ethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate has a molecular weight of 335.14 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-(4-bromo-2,6-difluorophenoxy)pent-2-enoate is sourced from PubChem (CID 140722310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).