[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate

C23H17F4N3O5 — CID 19298385

IUPAC[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate
SMILESNC(=O)COc1ccc(/C(N)=N/OC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)cc2)cc1
InChIInChI=1S/C23H17F4N3O5/c24-16-9-17(25)20(27)21(19(16)26)34-10-12-1-3-14(4-2-12)23(32)35-30-22(29)13-5-7-15(8-6-13)33-11-18(28)31/h1-9H,10-11H2,(H2,28,31)(H2,29,30)
InChIKeyHMBHKLLRSRYDHJ-UHFFFAOYSA-N
MW491.40 g/mol
LogP3.16
Rot. Bonds9

About [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate (PubChem CID 19298385) has the molecular formula C23H17F4N3O5 and a molecular weight of 491.40 g/mol. Its IUPAC name is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate.

Molecular Properties

Compound Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate
PubChem CID19298385
Molecular FormulaC23H17F4N3O5
Molecular Weight491.40 g/mol
Exact Mass491.11
IUPAC Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate
SMILESNC(=O)COc1ccc(/C(N)=N/OC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)cc2)cc1
InChIInChI=1S/C23H17F4N3O5/c24-16-9-17(25)20(27)21(19(16)26)34-10-12-1-3-14(4-2-12)23(32)35-30-22(29)13-5-7-15(8-6-13)33-11-18(28)31/h1-9H,10-11H2,(H2,28,31)(H2,29,30)
InChIKeyHMBHKLLRSRYDHJ-UHFFFAOYSA-N
XLogP3.16
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate
CID 19298404
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate
CID 19298217
4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide
CID 17424462
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-[(2,4-difluorophenoxy)methyl]benzoate
CID 19298411
2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 2544338
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 19298406
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate
CID 19298328
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-ethylbutanoate
CID 19298228
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 19298416
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate
CID 19298384
[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate
CID 51569990
[[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate
CID 2726450

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate?
The IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate (CID 19298385) is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate.
What is the SMILES notation for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate?
The canonical SMILES for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate is NC(=O)COc1ccc(/C(N)=N/OC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)cc2)cc1.
What is the InChIKey of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate?
The InChIKey is HMBHKLLRSRYDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O5/c24-16-9-17(25)20(27)21(19(16)26)34-10-12-1-3-14(4-2-12)23(32)35-30-22(29)13-5-7-15(8-6-13)33-11-18(28)31/h1-9H,10-11H2,(H2,28,31)(H2,29,30).
What are the key properties of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate?
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate has a molecular weight of 491.40 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate is sourced from PubChem (CID 19298385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).