[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate

C16H15FN2O4 — CID 2942074

IUPAC[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
SMILESCOc1ccc(C(N)=NOC(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C16H15FN2O4/c1-21-13-8-7-10(9-14(13)22-2)15(18)19-23-16(20)11-5-3-4-6-12(11)17/h3-9H,1-2H3,(H2,18,19)
InChIKeyROBDQKHNQKIDSD-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.32
Rot. Bonds5

About [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate

[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate (PubChem CID 2942074) has the molecular formula C16H15FN2O4 and a molecular weight of 318.30 g/mol. Its IUPAC name is [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate.

Molecular Properties

Compound Name[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
PubChem CID2942074
Molecular FormulaC16H15FN2O4
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
SMILESCOc1ccc(C(N)=NOC(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C16H15FN2O4/c1-21-13-8-7-10(9-14(13)22-2)15(18)19-23-16(20)11-5-3-4-6-12(11)17/h3-9H,1-2H3,(H2,18,19)
InChIKeyROBDQKHNQKIDSD-UHFFFAOYSA-N
XLogP2.32
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 2511319
[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 6106202
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 135461589
[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 3146337
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2,4,5-trimethoxybenzoate
CID 46500526
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911087
[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19290138
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate
CID 135525918
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
[2-methoxy-5-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 4263182
2-[4-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methoxyphenoxy]acetamide
CID 9084762

Frequently Asked Questions

What is the IUPAC name of [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate?
The IUPAC name of [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate (CID 2942074) is [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate.
What is the SMILES notation for [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate?
The canonical SMILES for [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate is COc1ccc(C(N)=NOC(=O)c2ccccc2F)cc1OC.
What is the InChIKey of [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate?
The InChIKey is ROBDQKHNQKIDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4/c1-21-13-8-7-10(9-14(13)22-2)15(18)19-23-16(20)11-5-3-4-6-12(11)17/h3-9H,1-2H3,(H2,18,19).
What are the key properties of [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate?
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate has a molecular weight of 318.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate is sourced from PubChem (CID 2942074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).