[2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

C25H20F3N3O6 — CID 4694693

IUPAC[2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)cc2OC)c1
InChIInChI=1S/C25H20F3N3O6/c1-35-19-8-3-5-16(12-19)24(34)37-20-10-9-15(11-21(20)36-2)14-29-31-23(33)22(32)30-18-7-4-6-17(13-18)25(26,27)28/h3-14H,1-2H3,(H,30,32)(H,31,33)
InChIKeyPALNQOFLQFNILB-UHFFFAOYSA-N
MW515.44 g/mol
LogP4.03
Rot. Bonds7

About [2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

[2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (PubChem CID 4694693) has the molecular formula C25H20F3N3O6 and a molecular weight of 515.44 g/mol. Its IUPAC name is [2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
PubChem CID4694693
Molecular FormulaC25H20F3N3O6
Molecular Weight515.44 g/mol
Exact Mass515.13
IUPAC Name[2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)cc2OC)c1
InChIInChI=1S/C25H20F3N3O6/c1-35-19-8-3-5-16(12-19)24(34)37-20-10-9-15(11-21(20)36-2)14-29-31-23(33)22(32)30-18-7-4-6-17(13-18)25(26,27)28/h3-14H,1-2H3,(H,30,32)(H,31,33)
InChIKeyPALNQOFLQFNILB-UHFFFAOYSA-N
XLogP4.03
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19659419
N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126180123
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4143597
[2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate
CID 19661391
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126231109
[4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19661767
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6117404
N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126173065
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4079125
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 51060495
[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 5236597

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (CID 4694693) is [2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)cc2OC)c1.
What is the InChIKey of [2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The InChIKey is PALNQOFLQFNILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O6/c1-35-19-8-3-5-16(12-19)24(34)37-20-10-9-15(11-21(20)36-2)14-29-31-23(33)22(32)30-18-7-4-6-17(13-18)25(26,27)28/h3-14H,1-2H3,(H,30,32)(H,31,33).
What are the key properties of [2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
[2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate has a molecular weight of 515.44 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 4694693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).