(E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid

C16H13Cl2F3N2O5 — CID 68933465

IUPAC(E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid
SMILESCO/C(=C/C(=O)O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C16H13Cl2F3N2O5/c1-23-15(28-16(20)21)13(18)14(22-23)8-4-11(9(17)5-10(8)19)27-6-7(26-2)3-12(24)25/h3-5,16H,6H2,1-2H3,(H,24,25)/b7-3+
InChIKeyREBVEFBEGIWOHJ-XVNBXDOJSA-N
MW441.19 g/mol
LogP4.13
Rot. Bonds8

About (E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid

(E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid (PubChem CID 68933465) has the molecular formula C16H13Cl2F3N2O5 and a molecular weight of 441.19 g/mol. Its IUPAC name is (E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid
PubChem CID68933465
Molecular FormulaC16H13Cl2F3N2O5
Molecular Weight441.19 g/mol
Exact Mass440.02
IUPAC Name(E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid
SMILESCO/C(=C/C(=O)O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C16H13Cl2F3N2O5/c1-23-15(28-16(20)21)13(18)14(22-23)8-4-11(9(17)5-10(8)19)27-6-7(26-2)3-12(24)25/h3-5,16H,6H2,1-2H3,(H,24,25)/b7-3+
InChIKeyREBVEFBEGIWOHJ-XVNBXDOJSA-N
XLogP4.13
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.19
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid?
The IUPAC name of (E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid (CID 68933465) is (E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid?
The canonical SMILES for (E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid is CO/C(=C/C(=O)O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl.
What is the InChIKey of (E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid?
The InChIKey is REBVEFBEGIWOHJ-XVNBXDOJSA-N. The full InChI is InChI=1S/C16H13Cl2F3N2O5/c1-23-15(28-16(20)21)13(18)14(22-23)8-4-11(9(17)5-10(8)19)27-6-7(26-2)3-12(24)25/h3-5,16H,6H2,1-2H3,(H,24,25)/b7-3+.
What are the key properties of (E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid?
(E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid has a molecular weight of 441.19 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid is sourced from PubChem (CID 68933465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).