[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate

C22H17ClF3N3O4 — CID 4999008

IUPAC[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=NNc3ncc(C(F)(F)F)cc3Cl)cc2OC)cc1
InChIInChI=1S/C22H17ClF3N3O4/c1-31-16-6-4-14(5-7-16)21(30)33-18-8-3-13(9-19(18)32-2)11-28-29-20-17(23)10-15(12-27-20)22(24,25)26/h3-12H,1-2H3,(H,27,29)
InChIKeySIPDTDIXGALTIB-UHFFFAOYSA-N
MW479.84 g/mol
LogP5.44
Rot. Bonds7

About [4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate

[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate (PubChem CID 4999008) has the molecular formula C22H17ClF3N3O4 and a molecular weight of 479.84 g/mol. Its IUPAC name is [4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
PubChem CID4999008
Molecular FormulaC22H17ClF3N3O4
Molecular Weight479.84 g/mol
Exact Mass479.09
IUPAC Name[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=NNc3ncc(C(F)(F)F)cc3Cl)cc2OC)cc1
InChIInChI=1S/C22H17ClF3N3O4/c1-31-16-6-4-14(5-7-16)21(30)33-18-8-3-13(9-19(18)32-2)11-28-29-20-17(23)10-15(12-27-20)22(24,25)26/h3-12H,1-2H3,(H,27,29)
InChIKeySIPDTDIXGALTIB-UHFFFAOYSA-N
XLogP5.44
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.84
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate with MolForge

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Related Compounds

3-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 6165867
2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
CID 9216919
4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenol
CID 135608192
2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 32703213
[4-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6114254
3-chloro-5-(trifluoromethyl)-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 6143287
3,5-dichloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 6217597
3-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 9217023
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate
CID 1477319
[2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
CID 6788421
[2-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 2690726
[2-methoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1002031

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate (CID 4999008) is [4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=NNc3ncc(C(F)(F)F)cc3Cl)cc2OC)cc1.
What is the InChIKey of [4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The InChIKey is SIPDTDIXGALTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O4/c1-31-16-6-4-14(5-7-16)21(30)33-18-8-3-13(9-19(18)32-2)11-28-29-20-17(23)10-15(12-27-20)22(24,25)26/h3-12H,1-2H3,(H,27,29).
What are the key properties of [4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 479.84 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 4999008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).