4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride

C41H40ClF4N3O11 — CID 157155852

IUPAC4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride
SMILESCCc1cc(OC)c(Oc2ccc(C(=O)N3CC(=O)NC(=O)C3)cc2F)cc1F.CCc1cc(OC)c(Oc2ccc(C(=O)O)cc2F)cc1F.Cl.O=C1CNCC(=O)C1
InChIInChI=1S/C20H18F2N2O5.C16H14F2O4.C5H7NO2.ClH/c1-3-11-7-16(28-2)17(8-13(11)21)29-15-5-4-12(6-14(15)22)20(27)24-9-18(25)23-19(26)10-24;1-3-9-7-14(21-2)15(8-11(9)17)22-13-5-4-10(16(19)20)6-12(13)18;7-4-1-5(8)3-6-2-4;/h4-8H,3,9-10H2,1-2H3,(H,23,25,26);4-8H,3H2,1-2H3,(H,19,20);6H,1-3H2;1H
InChIKeyAUWZTMACVHWMHK-UHFFFAOYSA-N
MW862.23 g/mol
LogP5.99
Rot. Bonds10

About 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride

4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride (PubChem CID 157155852) has the molecular formula C41H40ClF4N3O11 and a molecular weight of 862.23 g/mol. Its IUPAC name is 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride.

Molecular Properties

Compound Name4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride
PubChem CID157155852
Molecular FormulaC41H40ClF4N3O11
Molecular Weight862.23 g/mol
Exact Mass861.23
IUPAC Name4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride
SMILESCCc1cc(OC)c(Oc2ccc(C(=O)N3CC(=O)NC(=O)C3)cc2F)cc1F.CCc1cc(OC)c(Oc2ccc(C(=O)O)cc2F)cc1F.Cl.O=C1CNCC(=O)C1
InChIInChI=1S/C20H18F2N2O5.C16H14F2O4.C5H7NO2.ClH/c1-3-11-7-16(28-2)17(8-13(11)21)29-15-5-4-12(6-14(15)22)20(27)24-9-18(25)23-19(26)10-24;1-3-9-7-14(21-2)15(8-11(9)17)22-13-5-4-10(16(19)20)6-12(13)18;7-4-1-5(8)3-6-2-4;/h4-8H,3,9-10H2,1-2H3,(H,23,25,26);4-8H,3H2,1-2H3,(H,19,20);6H,1-3H2;1H
InChIKeyAUWZTMACVHWMHK-UHFFFAOYSA-N
XLogP5.99
TPSA186.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.23
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid
CID 67116046
4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazine-2,6-dione
CID 66083020
4-(3-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid
CID 67116242
3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid
CID 28604637
1-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110804234
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 107160164
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid
CID 66083166
4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione
CID 103999097
(3-fluoro-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65418976
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 66212567

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride?
The IUPAC name of 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride (CID 157155852) is 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride.
What is the SMILES notation for 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride?
The canonical SMILES for 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride is CCc1cc(OC)c(Oc2ccc(C(=O)N3CC(=O)NC(=O)C3)cc2F)cc1F.CCc1cc(OC)c(Oc2ccc(C(=O)O)cc2F)cc1F.Cl.O=C1CNCC(=O)C1.
What is the InChIKey of 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride?
The InChIKey is AUWZTMACVHWMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O5.C16H14F2O4.C5H7NO2.ClH/c1-3-11-7-16(28-2)17(8-13(11)21)29-15-5-4-12(6-14(15)22)20(27)24-9-18(25)23-19(26)10-24;1-3-9-7-14(21-2)15(8-11(9)17)22-13-5-4-10(16(19)20)6-12(13)18;7-4-1-5(8)3-6-2-4;/h4-8H,3,9-10H2,1-2H3,(H,23,25,26);4-8H,3H2,1-2H3,(H,19,20);6H,1-3H2;1H.
What are the key properties of 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride?
4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride has a molecular weight of 862.23 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride is sourced from PubChem (CID 157155852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).