ethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate

C16H17BrF2O4 — CID 166942886

IUPACethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)cc1O/C(F)=C/C(Br)=C(/O)CC
InChIInChI=1S/C16H17BrF2O4/c1-3-13(20)12(17)9-15(19)23-14-8-11(18)6-5-10(14)7-16(21)22-4-2/h5-6,8-9,20H,3-4,7H2,1-2H3/b13-12-,15-9+
InChIKeyKTUFRJDYXVSHMC-VAXYWCJJSA-N
MW391.21 g/mol
LogP4.70
Rot. Bonds7

About ethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate

ethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate (PubChem CID 166942886) has the molecular formula C16H17BrF2O4 and a molecular weight of 391.21 g/mol. Its IUPAC name is ethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate
PubChem CID166942886
Molecular FormulaC16H17BrF2O4
Molecular Weight391.21 g/mol
Exact Mass390.03
IUPAC Nameethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)cc1O/C(F)=C/C(Br)=C(/O)CC
InChIInChI=1S/C16H17BrF2O4/c1-3-13(20)12(17)9-15(19)23-14-8-11(18)6-5-10(14)7-16(21)22-4-2/h5-6,8-9,20H,3-4,7H2,1-2H3/b13-12-,15-9+
InChIKeyKTUFRJDYXVSHMC-VAXYWCJJSA-N
XLogP4.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate
CID 139576612
ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate
CID 118612853
2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid
CID 169448838
ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate
CID 21035356
ethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate
CID 139576282
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
CID 171017711
(4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate
CID 172679665
ethyl 2-(4-hydroxy-2-methoxyphenyl)acetate
CID 105463832
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
[2-(2-bromoethyl)-5-fluorophenyl] carbamate
CID 174456451
ethyl 2-(2,5-dibromo-3,4-difluorophenyl)acetate
CID 121227988
ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate
CID 23282572

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate (CID 166942886) is ethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate is CCOC(=O)Cc1ccc(F)cc1O/C(F)=C/C(Br)=C(/O)CC.
What is the InChIKey of ethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate?
The InChIKey is KTUFRJDYXVSHMC-VAXYWCJJSA-N. The full InChI is InChI=1S/C16H17BrF2O4/c1-3-13(20)12(17)9-15(19)23-14-8-11(18)6-5-10(14)7-16(21)22-4-2/h5-6,8-9,20H,3-4,7H2,1-2H3/b13-12-,15-9+.
What are the key properties of ethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate?
ethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate has a molecular weight of 391.21 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate is sourced from PubChem (CID 166942886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).