N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide

C18H15ClF3N3O4 — CID 135899820

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C\c1ccc(O)cc1O
InChIInChI=1S/C18H15ClF3N3O4/c19-13-4-2-11(18(20,21)22)7-14(13)24-16(28)5-6-17(29)25-23-9-10-1-3-12(26)8-15(10)27/h1-4,7-9,26-27H,5-6H2,(H,24,28)(H,25,29)/b23-9-
InChIKeyDRXDIBOSPXZPKX-AQHIEDMUSA-N
MW429.78 g/mol
LogP3.64
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide (PubChem CID 135899820) has the molecular formula C18H15ClF3N3O4 and a molecular weight of 429.78 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide
PubChem CID135899820
Molecular FormulaC18H15ClF3N3O4
Molecular Weight429.78 g/mol
Exact Mass429.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C\c1ccc(O)cc1O
InChIInChI=1S/C18H15ClF3N3O4/c19-13-4-2-11(18(20,21)22)7-14(13)24-16(28)5-6-17(29)25-23-9-10-1-3-12(26)8-15(10)27/h1-4,7-9,26-27H,5-6H2,(H,24,28)(H,25,29)/b23-9-
InChIKeyDRXDIBOSPXZPKX-AQHIEDMUSA-N
XLogP3.64
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.78
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2E)-2-(2,4-dihydroxybenzylidene)hydrazino]-N-(4-methylphenyl)-4-oxobutanamide
CID 135620064
3-{N'-[(E)-(2,4-Dihydroxyphenyl)methylidene]hydrazinecarbonyl}-N-(4-fluorophenyl)propanamide
CID 135421766
3-{N'-[(E)-(2,4-Dihydroxyphenyl)methylidene]hydrazinecarbonyl}-N-(3-methylphenyl)propanamide
CID 135504206
N-[2-Chloro-5-(trifluoromethyl)phenyl]-3-{N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135829863
N''-(5-chloro-2-hydroxybenzylidene)-4-(m-toluidino)-4-oxobutanehydrazide
CID 135492196
N-(2,3-Dichlorophenyl)-2-(2-(2,4-dihydroxybenzylidene)hydrazino)-2-oxoacetamide
CID 135616060
N'-[(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 2227456
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
CID 3881340
N-[2-Chloro-5-(trifluoromethyl)phenyl]-3-{N'-[(Z)-(2-hydroxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135899822
N-[2-Chloro-5-(trifluoromethyl)phenyl]-3-{N'-[(Z)-(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135900962
N-[2-Chloro-5-(trifluoromethyl)phenyl]-3-{N'-[(Z)-(4-hydroxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135900963
4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]methyl]benzene-1,3-diol
CID 135550071

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide (CID 135899820) is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C\c1ccc(O)cc1O.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide?
The InChIKey is DRXDIBOSPXZPKX-AQHIEDMUSA-N. The full InChI is InChI=1S/C18H15ClF3N3O4/c19-13-4-2-11(18(20,21)22)7-14(13)24-16(28)5-6-17(29)25-23-9-10-1-3-12(26)8-15(10)27/h1-4,7-9,26-27H,5-6H2,(H,24,28)(H,25,29)/b23-9-.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide has a molecular weight of 429.78 g/mol, XLogP of 3.64, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 135899820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).