N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

C17H13ClF3N3O5 — CID 3827767

IUPACN-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1O
InChIInChI=1S/C17H13ClF3N3O5/c1-29-14-5-9(4-12(18)16(14)26)8-22-23-15(25)6-10-2-3-11(17(19,20)21)7-13(10)24(27)28/h2-5,7-8,26H,6H2,1H3,(H,23,25)
InChIKeyAEXSWECIYNLYFQ-UHFFFAOYSA-N
MW431.75 g/mol
LogP3.67
Rot. Bonds6

About N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 3827767) has the molecular formula C17H13ClF3N3O5 and a molecular weight of 431.75 g/mol. Its IUPAC name is N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID3827767
Molecular FormulaC17H13ClF3N3O5
Molecular Weight431.75 g/mol
Exact Mass431.05
IUPAC NameN-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1O
InChIInChI=1S/C17H13ClF3N3O5/c1-29-14-5-9(4-12(18)16(14)26)8-22-23-15(25)6-10-2-3-11(17(19,20)21)7-13(10)24(27)28/h2-5,7-8,26H,6H2,1H3,(H,23,25)
InChIKeyAEXSWECIYNLYFQ-UHFFFAOYSA-N
XLogP3.67
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.75
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 137079031
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 3130440
N-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 3698919
N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3413391
2-chloro-6-methoxy-4-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 137065454
N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126327582
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135827937
2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide
CID 3944359
N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126342529
N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126332267
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124553151
N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378589

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (CID 3827767) is N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is COc1cc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1O.
What is the InChIKey of N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AEXSWECIYNLYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O5/c1-29-14-5-9(4-12(18)16(14)26)8-22-23-15(25)6-10-2-3-11(17(19,20)21)7-13(10)24(27)28/h2-5,7-8,26H,6H2,1H3,(H,23,25).
What are the key properties of N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 431.75 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3827767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).