[2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

C24H17ClF3N3O5 — CID 19660394

IUPAC[2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccccc2/C=N/NC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C24H17ClF3N3O5/c1-35-17-7-4-6-14(11-17)23(34)36-20-8-3-2-5-15(20)13-29-31-22(33)21(32)30-19-12-16(24(26,27)28)9-10-18(19)25/h2-13H,1H3,(H,30,32)(H,31,33)/b29-13+
InChIKeyNIVIKNRDWRCGKO-VFLNYLIXSA-N
MW519.86 g/mol
LogP4.68
Rot. Bonds6

About [2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

[2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (PubChem CID 19660394) has the molecular formula C24H17ClF3N3O5 and a molecular weight of 519.86 g/mol. Its IUPAC name is [2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
PubChem CID19660394
Molecular FormulaC24H17ClF3N3O5
Molecular Weight519.86 g/mol
Exact Mass519.08
IUPAC Name[2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccccc2/C=N/NC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C24H17ClF3N3O5/c1-35-17-7-4-6-14(11-17)23(34)36-20-8-3-2-5-15(20)13-29-31-22(33)21(32)30-19-12-16(24(26,27)28)9-10-18(19)25/h2-13H,1H3,(H,30,32)(H,31,33)/b29-13+
InChIKeyNIVIKNRDWRCGKO-VFLNYLIXSA-N
XLogP4.68
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.86
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4586423
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(3-methoxyphenyl)methylideneamino]oxamide
CID 4166909
[2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4097236
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4143597
[2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19658427
[2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4694693
[2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4204309
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 135679282
[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 19660784
[3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 3650298
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2,4-dichlorophenyl)methylideneamino]oxamide
CID 5086061
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea
CID 18281660

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (CID 19660394) is [2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccccc2/C=N/NC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of [2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The InChIKey is NIVIKNRDWRCGKO-VFLNYLIXSA-N. The full InChI is InChI=1S/C24H17ClF3N3O5/c1-35-17-7-4-6-14(11-17)23(34)36-20-8-3-2-5-15(20)13-29-31-22(33)21(32)30-19-12-16(24(26,27)28)9-10-18(19)25/h2-13H,1H3,(H,30,32)(H,31,33)/b29-13+.
What are the key properties of [2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
[2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate has a molecular weight of 519.86 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 19660394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).