ethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate

C18H17BrF2O4 — CID 151896497

IUPACethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1c(F)cc(-c2cccc(O)c2)c(Br)c1F
InChIInChI=1S/C18H17BrF2O4/c1-3-14(18(23)24-4-2)25-17-13(20)9-12(15(19)16(17)21)10-6-5-7-11(22)8-10/h5-9,14,22H,3-4H2,1-2H3
InChIKeySRVLCJSPAIACAA-UHFFFAOYSA-N
MW415.23 g/mol
LogP4.82
Rot. Bonds6

About ethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate

ethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate (PubChem CID 151896497) has the molecular formula C18H17BrF2O4 and a molecular weight of 415.23 g/mol. Its IUPAC name is ethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate
PubChem CID151896497
Molecular FormulaC18H17BrF2O4
Molecular Weight415.23 g/mol
Exact Mass414.03
IUPAC Nameethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1c(F)cc(-c2cccc(O)c2)c(Br)c1F
InChIInChI=1S/C18H17BrF2O4/c1-3-14(18(23)24-4-2)25-17-13(20)9-12(15(19)16(17)21)10-6-5-7-11(22)8-10/h5-9,14,22H,3-4H2,1-2H3
InChIKeySRVLCJSPAIACAA-UHFFFAOYSA-N
XLogP4.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-[4-(4-Bromophenyl)phenoxy]propoxy]phenyl]-2-ethoxypropanoic acid
CID 44407519
3-[4-[3-[4-(4-Bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705
Methyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate
CID 59492911
2-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetic acid
CID 132145549
3-(4-Bromophenyl)-2-(4-propan-2-ylphenoxy)propanoic acid
CID 10808678
ethyl (2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 102146618
4-Ethylphenyl (4-bromo-3-methylphenoxy)acetate
CID 675771
2-[4-(3-Fluoro-4-propoxyphenyl)phenoxy]propanoic acid
CID 19799853
2-[4-(3-Fluoro-4-heptoxyphenyl)phenoxy]propanoic acid
CID 19799860
2-[4-(3-Fluoro-4-octoxyphenyl)phenoxy]propanoic acid
CID 19799861
2-[4-(4-Ethoxy-3-fluorophenyl)phenoxy]propanoic acid
CID 19799871
2-[4-(3-Fluoro-4-pentoxyphenyl)phenoxy]propanoic acid
CID 19799875

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate?
The IUPAC name of ethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate (CID 151896497) is ethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate.
What is the SMILES notation for ethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate?
The canonical SMILES for ethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate is CCOC(=O)C(CC)Oc1c(F)cc(-c2cccc(O)c2)c(Br)c1F.
What is the InChIKey of ethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate?
The InChIKey is SRVLCJSPAIACAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2O4/c1-3-14(18(23)24-4-2)25-17-13(20)9-12(15(19)16(17)21)10-6-5-7-11(22)8-10/h5-9,14,22H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate?
ethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate has a molecular weight of 415.23 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate is sourced from PubChem (CID 151896497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).