N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide

C25H20F2N2O4 — CID 46636785

IUPACN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)NCCc3ccc(OC(F)F)cc3)cc2C1=O
InChIInChI=1S/C25H20F2N2O4/c1-15-4-2-3-5-21(15)29-23(31)19-11-8-17(14-20(19)24(29)32)22(30)28-13-12-16-6-9-18(10-7-16)33-25(26)27/h2-11,14,25H,12-13H2,1H3,(H,28,30)
InChIKeyIZRYJAUCRHVGLH-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.37
Rot. Bonds7

About N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 46636785) has the molecular formula C25H20F2N2O4 and a molecular weight of 450.44 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID46636785
Molecular FormulaC25H20F2N2O4
Molecular Weight450.44 g/mol
Exact Mass450.14
IUPAC NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)NCCc3ccc(OC(F)F)cc3)cc2C1=O
InChIInChI=1S/C25H20F2N2O4/c1-15-4-2-3-5-21(15)29-23(31)19-11-8-17(14-20(19)24(29)32)22(30)28-13-12-16-6-9-18(10-7-16)33-25(26)27/h2-11,14,25H,12-13H2,1H3,(H,28,30)
InChIKeyIZRYJAUCRHVGLH-UHFFFAOYSA-N
XLogP4.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 721269
(4S)-4-amino-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(4-phenoxyphenyl)pentanamide
CID 24901643
4-[[[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-4-yl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester
CID 5307705
2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
CID 10506729
N-{4-[2-(4-Methoxyphenyl)ethyl]phenyl}phthalimide
CID 44537911
1-[(6-Methoxy-2-naphthyl)methyl]-2,3-dioxo-indoline-5-carboxamide
CID 515969
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-methoxy-phenyl)-propionamide
CID 682229
N-(2-ethoxyphenyl)-2-ethyl-1,3-dioxo-5-isoindolinecarboxamide
CID 1331949
N-(3-methoxyphenyl)-2-(3-methoxypropyl)-1,3-dioxo-5-isoindolecarboxamide
CID 1939777
2-(2-methoxyethyl)-N-(2-methoxyphenyl)-3-oxoisoindoline-4-carboxamide
CID 3239814
2-(4-Methoxyphenyl)-N-(4-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990962
7-{[4-(4-Methoxyphenyl)piperazin-1-yl]carbonyl}-2-propylisoindolin-1-one
CID 16193482

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide (CID 46636785) is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide is Cc1ccccc1N1C(=O)c2ccc(C(=O)NCCc3ccc(OC(F)F)cc3)cc2C1=O.
What is the InChIKey of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is IZRYJAUCRHVGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O4/c1-15-4-2-3-5-21(15)29-23(31)19-11-8-17(14-20(19)24(29)32)22(30)28-13-12-16-6-9-18(10-7-16)33-25(26)27/h2-11,14,25H,12-13H2,1H3,(H,28,30).
What are the key properties of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide?
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 450.44 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 46636785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).