4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide

C19H13ClF7N3O3 — CID 17337873

IUPAC4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide
SMILESC/C(=N\NC(=O)c1ccc(Cl)cc1O)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C19H13ClF7N3O3/c1-9(29-30-15(32)13-6-5-11(20)8-14(13)31)10-3-2-4-12(7-10)28-16(33)17(21,22)18(23,24)19(25,26)27/h2-8,31H,1H3,(H,28,33)(H,30,32)/b29-9+
InChIKeyBSHICDDTKGZYIA-GESPGMLMSA-N
MW499.77 g/mol
LogP4.97
Rot. Bonds6

About 4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide

4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide (PubChem CID 17337873) has the molecular formula C19H13ClF7N3O3 and a molecular weight of 499.77 g/mol. Its IUPAC name is 4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide
PubChem CID17337873
Molecular FormulaC19H13ClF7N3O3
Molecular Weight499.77 g/mol
Exact Mass499.05
IUPAC Name4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide
SMILESC/C(=N\NC(=O)c1ccc(Cl)cc1O)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C19H13ClF7N3O3/c1-9(29-30-15(32)13-6-5-11(20)8-14(13)31)10-3-2-4-12(7-10)28-16(33)17(21,22)18(23,24)19(25,26)27/h2-8,31H,1H3,(H,28,33)(H,30,32)/b29-9+
InChIKeyBSHICDDTKGZYIA-GESPGMLMSA-N
XLogP4.97
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.77
LogP ≤ 54.97
H-Bond Donors ≤ 53
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

2,4-dichloro-N-[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 3699366
5-chloro-2-hydroxy-N-[(Z)-1-[3-(2-methylprop-2-enoylamino)phenyl]ethylideneamino]benzamide
CID 6111045
N-[(Z)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxynaphthalene-1-carboxamide
CID 28692623
N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 17310964
2,4-dichloro-N-[3-[N-[(2-chlorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 5078107
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-2-hydroxybenzamide
CID 9077930
2-hydroxy-3-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 17126801
2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide
CID 17337917
2,4-dichloro-N-[3-[(Z)-N-[(3-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6266105
N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-2-fluorobenzamide
CID 6146725
3,4-dichloro-N-[(Z)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 5430448
N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]naphthalene-1-carboxamide
CID 6117391

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide?
The IUPAC name of 4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide (CID 17337873) is 4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for 4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide?
The canonical SMILES for 4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide is C/C(=N\NC(=O)c1ccc(Cl)cc1O)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide?
The InChIKey is BSHICDDTKGZYIA-GESPGMLMSA-N. The full InChI is InChI=1S/C19H13ClF7N3O3/c1-9(29-30-15(32)13-6-5-11(20)8-14(13)31)10-3-2-4-12(7-10)28-16(33)17(21,22)18(23,24)19(25,26)27/h2-8,31H,1H3,(H,28,33)(H,30,32)/b29-9+.
What are the key properties of 4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide?
4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide has a molecular weight of 499.77 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 17337873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).