ethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate

C23H19BrF3N3O5 — CID 18339671

IUPACethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate
SMILES[C-]#[N+]c1cc(F)c(-c2nn(C)c(OC(F)F)c2Br)cc1Oc1ccc(OC(C)C(=O)OCC)cc1
InChIInChI=1S/C23H19BrF3N3O5/c1-5-32-22(31)12(2)33-13-6-8-14(9-7-13)34-18-10-15(16(25)11-17(18)28-3)20-19(24)21(30(4)29-20)35-23(26)27/h6-12,23H,5H2,1-2,4H3
InChIKeyZKGQGLUQVZNRBZ-UHFFFAOYSA-N
MW554.32 g/mol
LogP6.26
Rot. Bonds9

About ethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate

ethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate (PubChem CID 18339671) has the molecular formula C23H19BrF3N3O5 and a molecular weight of 554.32 g/mol. Its IUPAC name is ethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate
PubChem CID18339671
Molecular FormulaC23H19BrF3N3O5
Molecular Weight554.32 g/mol
Exact Mass553.05
IUPAC Nameethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate
SMILES[C-]#[N+]c1cc(F)c(-c2nn(C)c(OC(F)F)c2Br)cc1Oc1ccc(OC(C)C(=O)OCC)cc1
InChIInChI=1S/C23H19BrF3N3O5/c1-5-32-22(31)12(2)33-13-6-8-14(9-7-13)34-18-10-15(16(25)11-17(18)28-3)20-19(24)21(30(4)29-20)35-23(26)27/h6-12,23H,5H2,1-2,4H3
InChIKeyZKGQGLUQVZNRBZ-UHFFFAOYSA-N
XLogP6.26
TPSA76.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.32
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 15582785
3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole
CID 11069323
CID 59993707
CID 59993707
ethyl 2-[4-[(5-bromo-2-pyridinyl)oxy]phenoxy]propanoate
CID 21162883
5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline
CID 11257693
ethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate
CID 107720057
ethyl 2-(4-fluoro-3-phenylphenoxy)propanoate
CID 141200416
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
ethyl (2S)-2-(6-bromonaphthalen-2-yl)oxypropanoate
CID 57054525
ethyl 2-(4-iodophenoxy)propanoate
CID 17024636
ethyl 2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]phenoxy]propanoate
CID 67661567

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate (CID 18339671) is ethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate is [C-]#[N+]c1cc(F)c(-c2nn(C)c(OC(F)F)c2Br)cc1Oc1ccc(OC(C)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate?
The InChIKey is ZKGQGLUQVZNRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3N3O5/c1-5-32-22(31)12(2)33-13-6-8-14(9-7-13)34-18-10-15(16(25)11-17(18)28-3)20-19(24)21(30(4)29-20)35-23(26)27/h6-12,23H,5H2,1-2,4H3.
What are the key properties of ethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate?
ethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate has a molecular weight of 554.32 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-2-isocyanophenoxy]phenoxy]propanoate is sourced from PubChem (CID 18339671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).