2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide

C30H23F7N4O2 — CID 17337917

IUPAC2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc12)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C30H23F7N4O2/c1-16-11-12-21(17(2)13-16)25-15-23(22-9-4-5-10-24(22)39-25)26(42)41-40-18(3)19-7-6-8-20(14-19)38-27(43)28(31,32)29(33,34)30(35,36)37/h4-15H,1-3H3,(H,38,43)(H,41,42)/b40-18+
InChIKeyPVBCPPILZSLTAZ-VWRJOHBLSA-N
MW604.53 g/mol
LogP7.44
Rot. Bonds7

About 2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide

2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide (PubChem CID 17337917) has the molecular formula C30H23F7N4O2 and a molecular weight of 604.53 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide
PubChem CID17337917
Molecular FormulaC30H23F7N4O2
Molecular Weight604.53 g/mol
Exact Mass604.17
IUPAC Name2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc12)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C30H23F7N4O2/c1-16-11-12-21(17(2)13-16)25-15-23(22-9-4-5-10-24(22)39-25)26(42)41-40-18(3)19-7-6-8-20(14-19)38-27(43)28(31,32)29(33,34)30(35,36)37/h4-15H,1-3H3,(H,38,43)(H,41,42)/b40-18+
InChIKeyPVBCPPILZSLTAZ-VWRJOHBLSA-N
XLogP7.44
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.53
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylcarbamoyl)phenyl]-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 32849375
N-[(Z)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxynaphthalene-1-carboxamide
CID 28692623
4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide
CID 17337873
2-(4-methylphenyl)-N-[(Z)-1-phenylethylideneamino]quinoline-4-carboxamide
CID 6092876
2-(2,4-dimethylphenyl)-N-[2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]phenyl]quinoline-4-carboxamide
CID 4178944
2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide
CID 17337998
2-(2-methylphenyl)-N-[3-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]phenyl]quinoline-4-carboxamide
CID 3276867
2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide
CID 17349546
2-hydroxy-3-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 17126801
2-(2,4-dimethylphenyl)-N-(1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
CID 1010315
2-(2,4-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 3707825
2-methyl-N-(1-phenylethylideneamino)quinoline-4-carboxamide
CID 771316

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide (CID 17337917) is 2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide is C/C(=N\NC(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc12)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide?
The InChIKey is PVBCPPILZSLTAZ-VWRJOHBLSA-N. The full InChI is InChI=1S/C30H23F7N4O2/c1-16-11-12-21(17(2)13-16)25-15-23(22-9-4-5-10-24(22)39-25)26(42)41-40-18(3)19-7-6-8-20(14-19)38-27(43)28(31,32)29(33,34)30(35,36)37/h4-15H,1-3H3,(H,38,43)(H,41,42)/b40-18+.
What are the key properties of 2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide?
2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide has a molecular weight of 604.53 g/mol, XLogP of 7.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 17337917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).