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

C22H22F2N2O4 — CID 46487110

IUPAC2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NC(C)c3cccc(OC(F)F)c3)cc2C1=O
InChIInChI=1S/C22H22F2N2O4/c1-3-4-10-26-20(28)17-9-8-15(12-18(17)21(26)29)19(27)25-13(2)14-6-5-7-16(11-14)30-22(23)24/h5-9,11-13,22H,3-4,10H2,1-2H3,(H,25,27)
InChIKeyCQIXZEFILXRPTA-UHFFFAOYSA-N
MW416.42 g/mol
LogP4.18
Rot. Bonds8

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

2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 46487110) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is 2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID46487110
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NC(C)c3cccc(OC(F)F)c3)cc2C1=O
InChIInChI=1S/C22H22F2N2O4/c1-3-4-10-26-20(28)17-9-8-15(12-18(17)21(26)29)19(27)25-13(2)14-6-5-7-16(11-14)30-22(23)24/h5-9,11-13,22H,3-4,10H2,1-2H3,(H,25,27)
InChIKeyCQIXZEFILXRPTA-UHFFFAOYSA-N
XLogP4.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.18
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

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide
CID 55722387
N-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 39991399
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide
CID 46479062
(2R)-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119364341
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42970777
2-butyl-N-[1-[2-(methanesulfonamido)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 55768874
N-(1-amino-4-methylpentan-2-yl)-2-butyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119588040
2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512
2-butyl-N-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 24538597
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
3-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-fluorobenzamide
CID 55710254

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide (CID 46487110) is 2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)NC(C)c3cccc(OC(F)F)c3)cc2C1=O.
What is the InChIKey of 2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is CQIXZEFILXRPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c1-3-4-10-26-20(28)17-9-8-15(12-18(17)21(26)29)19(27)25-13(2)14-6-5-7-16(11-14)30-22(23)24/h5-9,11-13,22H,3-4,10H2,1-2H3,(H,25,27).
What are the key properties of 2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide?
2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 416.42 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 46487110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).