2-phenylethyl 4-[5-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoate

C26H19Cl3N2O3 — CID 50885617

IUPAC2-phenylethyl 4-[5-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESO=C(OCCc1ccccc1)c1ccc(-c2ccc(C=NNc3c(Cl)cc(Cl)cc3Cl)o2)cc1
InChIInChI=1S/C26H19Cl3N2O3/c27-20-14-22(28)25(23(29)15-20)31-30-16-21-10-11-24(34-21)18-6-8-19(9-7-18)26(32)33-13-12-17-4-2-1-3-5-17/h1-11,14-16,31H,12-13H2
InChIKeyOIXCDTSRPQRYNJ-UHFFFAOYSA-N
MW513.81 g/mol
LogP7.75
Rot. Bonds8

About 2-phenylethyl 4-[5-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoate

2-phenylethyl 4-[5-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 50885617) has the molecular formula C26H19Cl3N2O3 and a molecular weight of 513.81 g/mol. Its IUPAC name is 2-phenylethyl 4-[5-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name2-phenylethyl 4-[5-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID50885617
Molecular FormulaC26H19Cl3N2O3
Molecular Weight513.81 g/mol
Exact Mass512.05
IUPAC Name2-phenylethyl 4-[5-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESO=C(OCCc1ccccc1)c1ccc(-c2ccc(C=NNc3c(Cl)cc(Cl)cc3Cl)o2)cc1
InChIInChI=1S/C26H19Cl3N2O3/c27-20-14-22(28)25(23(29)15-20)31-30-16-21-10-11-24(34-21)18-6-8-19(9-7-18)26(32)33-13-12-17-4-2-1-3-5-17/h1-11,14-16,31H,12-13H2
InChIKeyOIXCDTSRPQRYNJ-UHFFFAOYSA-N
XLogP7.75
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.81
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-trichloro-N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]aniline
CID 50887505
butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 126069847
4-[5-[(E)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 51138316
benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate
CID 50884762
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 94837559
N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 5436996
butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 3475419
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
methyl 4-[5-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 5457786
methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6876376
ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 94831827

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[5-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of 2-phenylethyl 4-[5-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoate (CID 50885617) is 2-phenylethyl 4-[5-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for 2-phenylethyl 4-[5-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for 2-phenylethyl 4-[5-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoate is O=C(OCCc1ccccc1)c1ccc(-c2ccc(C=NNc3c(Cl)cc(Cl)cc3Cl)o2)cc1.
What is the InChIKey of 2-phenylethyl 4-[5-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is OIXCDTSRPQRYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3N2O3/c27-20-14-22(28)25(23(29)15-20)31-30-16-21-10-11-24(34-21)18-6-8-19(9-7-18)26(32)33-13-12-17-4-2-1-3-5-17/h1-11,14-16,31H,12-13H2.
What are the key properties of 2-phenylethyl 4-[5-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
2-phenylethyl 4-[5-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 513.81 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[5-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50885617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).