ethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate

C17H19BrF2O4 — CID 139576612

IUPACethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)cc1OC(C)/C(F)=C/C(Br)=C(\C)O
InChIInChI=1S/C17H19BrF2O4/c1-4-23-17(22)7-12-5-6-13(19)8-16(12)24-11(3)15(20)9-14(18)10(2)21/h5-6,8-9,11,21H,4,7H2,1-3H3/b14-10-,15-9-
InChIKeyWQHYDCJINHFHGB-CEUHLDMKSA-N
MW405.24 g/mol
LogP4.74
Rot. Bonds7

About ethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate

ethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate (PubChem CID 139576612) has the molecular formula C17H19BrF2O4 and a molecular weight of 405.24 g/mol. Its IUPAC name is ethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate
PubChem CID139576612
Molecular FormulaC17H19BrF2O4
Molecular Weight405.24 g/mol
Exact Mass404.04
IUPAC Nameethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)cc1OC(C)/C(F)=C/C(Br)=C(\C)O
InChIInChI=1S/C17H19BrF2O4/c1-4-23-17(22)7-12-5-6-13(19)8-16(12)24-11(3)15(20)9-14(18)10(2)21/h5-6,8-9,11,21H,4,7H2,1-3H3/b14-10-,15-9-
InChIKeyWQHYDCJINHFHGB-CEUHLDMKSA-N
XLogP4.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.74
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'}

Analyze ethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate
CID 166942886
ethyl 2-[2-[(E)-4-bromopent-3-en-2-yl]oxyphenyl]acetate
CID 166942836
2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid
CID 169448838
ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate
CID 118612853
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-[4-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171015974
ethyl 2-[5-(bromomethyl)-2-(difluoromethoxy)-4-methylphenyl]acetate
CID 171016415
ethyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)pyrazin-2-yl]acetate
CID 178073337
ethyl 2-(2-butan-2-yloxyphenyl)acetate
CID 152870971
ethyl 2-(4-hydroxy-2-methoxyphenyl)acetate
CID 105463832
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 139561185

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate (CID 139576612) is ethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate is CCOC(=O)Cc1ccc(F)cc1OC(C)/C(F)=C/C(Br)=C(\C)O.
What is the InChIKey of ethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate?
The InChIKey is WQHYDCJINHFHGB-CEUHLDMKSA-N. The full InChI is InChI=1S/C17H19BrF2O4/c1-4-23-17(22)7-12-5-6-13(19)8-16(12)24-11(3)15(20)9-14(18)10(2)21/h5-6,8-9,11,21H,4,7H2,1-3H3/b14-10-,15-9-.
What are the key properties of ethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate?
ethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate has a molecular weight of 405.24 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3Z,5Z)-5-bromo-3-fluoro-6-hydroxyhepta-3,5-dien-2-yl]oxy-4-fluorophenyl]acetate is sourced from PubChem (CID 139576612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).