1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione

C17H12F5N3O3 — CID 3799496

IUPAC1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(NNc3c(F)c(F)c(F)c(F)c3F)C2=O)cc1
InChIInChI=1S/C17H12F5N3O3/c1-28-8-4-2-7(3-5-8)25-10(26)6-9(17(25)27)23-24-16-14(21)12(19)11(18)13(20)15(16)22/h2-5,9,23-24H,6H2,1H3
InChIKeyXXZRWTQHHGTJBU-UHFFFAOYSA-N
MW401.29 g/mol
LogP2.64
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione

1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione (PubChem CID 3799496) has the molecular formula C17H12F5N3O3 and a molecular weight of 401.29 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione
PubChem CID3799496
Molecular FormulaC17H12F5N3O3
Molecular Weight401.29 g/mol
Exact Mass401.08
IUPAC Name1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(NNc3c(F)c(F)c(F)c(F)c3F)C2=O)cc1
InChIInChI=1S/C17H12F5N3O3/c1-28-8-4-2-7(3-5-8)25-10(26)6-9(17(25)27)23-24-16-14(21)12(19)11(18)13(20)15(16)22/h2-5,9,23-24H,6H2,1H3
InChIKeyXXZRWTQHHGTJBU-UHFFFAOYSA-N
XLogP2.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(cyclopropylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 822055
tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
CID 92542330
(3R)-3-(cyclopropylmethylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 96838015
(3S)-3-(cyclopropylmethylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 97290160
N'-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetohydrazide
CID 4077280
3,4-dimethoxy-N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 4896092
3,4-dimethoxy-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 7641357
(3S)-3-(4-bromoanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860132
1-(4-iodophenyl)-3-(4-methoxyanilino)pyrrolidine-2,5-dione
CID 2877177
(3R)-1-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)anilino]pyrrolidine-2,5-dione
CID 2058986
(3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 986889
2-hydroxy-N'-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 1213098

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione (CID 3799496) is 1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(NNc3c(F)c(F)c(F)c(F)c3F)C2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione?
The InChIKey is XXZRWTQHHGTJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3O3/c1-28-8-4-2-7(3-5-8)25-10(26)6-9(17(25)27)23-24-16-14(21)12(19)11(18)13(20)15(16)22/h2-5,9,23-24H,6H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione?
1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione has a molecular weight of 401.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 3799496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).