(benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate

C20H14Cl2FN3O3 — CID 167082661

IUPAC(benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
SMILESNc1c(Cl)c(F)nc(OCC(=O)ON=C(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C20H14Cl2FN3O3/c21-15-17(24)16(22)20(25-19(15)23)28-11-14(27)29-26-18(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H2,24,25)
InChIKeyMJVFMENTUKWTNG-UHFFFAOYSA-N
MW434.25 g/mol
LogP4.48
Rot. Bonds6

About (benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate

(benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate (PubChem CID 167082661) has the molecular formula C20H14Cl2FN3O3 and a molecular weight of 434.25 g/mol. Its IUPAC name is (benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate.

Molecular Properties

Compound Name(benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
PubChem CID167082661
Molecular FormulaC20H14Cl2FN3O3
Molecular Weight434.25 g/mol
Exact Mass433.04
IUPAC Name(benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
SMILESNc1c(Cl)c(F)nc(OCC(=O)ON=C(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C20H14Cl2FN3O3/c21-15-17(24)16(22)20(25-19(15)23)28-11-14(27)29-26-18(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H2,24,25)
InChIKeyMJVFMENTUKWTNG-UHFFFAOYSA-N
XLogP4.48
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate with MolForge

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Related Compounds

propyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082569
[2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082553
(3-methylphenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082625
(3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082577
1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 169440678
S-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
CID 167082556
S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
CID 167082673
S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
CID 167082555
2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-2-fluoro-2-pyridin-2-ylacetic acid
CID 175165883
1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate
CID 59685826
(benzhydrylideneamino) hydrogen carbonate
CID 91323284
(benzhydrylideneamino) 3-phenylpropanoate
CID 91344070

Frequently Asked Questions

What is the IUPAC name of (benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The IUPAC name of (benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate (CID 167082661) is (benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate.
What is the SMILES notation for (benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The canonical SMILES for (benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate is Nc1c(Cl)c(F)nc(OCC(=O)ON=C(c2ccccc2)c2ccccc2)c1Cl.
What is the InChIKey of (benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
The InChIKey is MJVFMENTUKWTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN3O3/c21-15-17(24)16(22)20(25-19(15)23)28-11-14(27)29-26-18(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H2,24,25).
What are the key properties of (benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?
(benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate has a molecular weight of 434.25 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate is sourced from PubChem (CID 167082661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).