1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione

C15H16ClF2N2O4+ — CID 4047802

IUPAC1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
SMILESO=C1CC([NH+]2CCOCC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C15H15ClF2N2O4/c16-15(17,18)24-11-3-1-10(2-4-11)20-13(21)9-12(14(20)22)19-5-7-23-8-6-19/h1-4,12H,5-9H2/p+1
InChIKeyVXJONFSHLVJOKQ-UHFFFAOYSA-O
MW361.75 g/mol
LogP0.40
Rot. Bonds4

About 1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione

1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione (PubChem CID 4047802) has the molecular formula C15H16ClF2N2O4+ and a molecular weight of 361.75 g/mol. Its IUPAC name is 1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
PubChem CID4047802
Molecular FormulaC15H16ClF2N2O4+
Molecular Weight361.75 g/mol
Exact Mass361.08
IUPAC Name1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
SMILESO=C1CC([NH+]2CCOCC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C15H15ClF2N2O4/c16-15(17,18)24-11-3-1-10(2-4-11)20-13(21)9-12(14(20)22)19-5-7-23-8-6-19/h1-4,12H,5-9H2/p+1
InChIKeyVXJONFSHLVJOKQ-UHFFFAOYSA-O
XLogP0.40
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.75
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6925308
(3R)-1-(4-ethoxyphenyl)-3-[4-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7335650
(3S)-1-(3-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6944442
3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione
CID 5054251
ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 7323101
(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937602
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583

Frequently Asked Questions

What is the IUPAC name of 1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione (CID 4047802) is 1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione is O=C1CC([NH+]2CCOCC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of 1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione?
The InChIKey is VXJONFSHLVJOKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15ClF2N2O4/c16-15(17,18)24-11-3-1-10(2-4-11)20-13(21)9-12(14(20)22)19-5-7-23-8-6-19/h1-4,12H,5-9H2/p+1.
What are the key properties of 1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione?
1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione has a molecular weight of 361.75 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 4047802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).