(3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea

C20H23ClF3N3O5 — CID 165399089

IUPAC(3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea
SMILESCOCCOCN(C)C(=O)/N=C(\C=O)CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1
InChIInChI=1S/C20H23ClF3N3O5/c1-26(12-32-6-5-31-2)19(30)25-15(11-28)3-4-18(29)27-9-13-7-16(20(22,23)24)17(21)8-14(13)10-27/h7-8,11H,3-6,9-10,12H2,1-2H3/b25-15-
InChIKeyPXKUSUCYNRXHJX-MYYYXRDXSA-N
MW477.87 g/mol
LogP3.29
Rot. Bonds9

About (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea

(3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea (PubChem CID 165399089) has the molecular formula C20H23ClF3N3O5 and a molecular weight of 477.87 g/mol. Its IUPAC name is (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea.

Molecular Properties

Compound Name(3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea
PubChem CID165399089
Molecular FormulaC20H23ClF3N3O5
Molecular Weight477.87 g/mol
Exact Mass477.13
IUPAC Name(3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea
SMILESCOCCOCN(C)C(=O)/N=C(\C=O)CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1
InChIInChI=1S/C20H23ClF3N3O5/c1-26(12-32-6-5-31-2)19(30)25-15(11-28)3-4-18(29)27-9-13-7-16(20(22,23)24)17(21)8-14(13)10-27/h7-8,11H,3-6,9-10,12H2,1-2H3/b25-15-
InChIKeyPXKUSUCYNRXHJX-MYYYXRDXSA-N
XLogP3.29
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea with MolForge

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Related Compounds

5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane
CID 165399084
(3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid
CID 165399088
(E)-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1-[[2,2-dimethylpropanoyl(methyl)amino]methyl-methylamino]-1,5-dioxopentan-2-ylidene]-formyl-sulfanylazanium
CID 165399090
[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine
CID 165399103
[4-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane
CID 165399108
5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane
CID 165399136
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione
CID 165399148
N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide;methoxymethyl(methyl)azanide;tungsten
CID 165399149
[[5-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate
CID 167224355
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione
CID 165399085
[5-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium
CID 165399104
[4-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate
CID 165399109

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea?
The IUPAC name of (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea (CID 165399089) is (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea.
What is the SMILES notation for (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea?
The canonical SMILES for (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea is COCCOCN(C)C(=O)/N=C(\C=O)CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.
What is the InChIKey of (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea?
The InChIKey is PXKUSUCYNRXHJX-MYYYXRDXSA-N. The full InChI is InChI=1S/C20H23ClF3N3O5/c1-26(12-32-6-5-31-2)19(30)25-15(11-28)3-4-18(29)27-9-13-7-16(20(22,23)24)17(21)8-14(13)10-27/h7-8,11H,3-6,9-10,12H2,1-2H3/b25-15-.
What are the key properties of (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea?
(3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea has a molecular weight of 477.87 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea is sourced from PubChem (CID 165399089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).