methyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate

C18H16F2N2O4 — CID 168907894

IUPACmethyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N(C)C(=O)c2cc(OC)ccc2F)c(F)c1
InChIInChI=1S/C18H16F2N2O4/c1-22(17(23)14-9-13(25-2)6-7-15(14)19)21-10-12-5-4-11(8-16(12)20)18(24)26-3/h4-10H,1-3H3/b21-10+
InChIKeyAAJKTKCKAWERKP-UFFVCSGVSA-N
MW362.33 g/mol
LogP2.87
Rot. Bonds5

About methyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate

methyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate (PubChem CID 168907894) has the molecular formula C18H16F2N2O4 and a molecular weight of 362.33 g/mol. Its IUPAC name is methyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate
PubChem CID168907894
Molecular FormulaC18H16F2N2O4
Molecular Weight362.33 g/mol
Exact Mass362.11
IUPAC Namemethyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N(C)C(=O)c2cc(OC)ccc2F)c(F)c1
InChIInChI=1S/C18H16F2N2O4/c1-22(17(23)14-9-13(25-2)6-7-15(14)19)21-10-12-5-4-11(8-16(12)20)18(24)26-3/h4-10H,1-3H3/b21-10+
InChIKeyAAJKTKCKAWERKP-UFFVCSGVSA-N
XLogP2.87
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
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

methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate
CID 168907917
methyl 4-[(E)-[(2-fluorobenzoyl)-methylhydrazinylidene]methyl]benzoate
CID 168908043
4-[(E)-[[2-(dimethylamino)benzoyl]-methylhydrazinylidene]methyl]-3-fluoro-N-hydroxybenzamide
CID 168907975
methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate
CID 169459511
methyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate
CID 168908036
(2-fluoro-5-methoxyphenyl)-(4-methoxyphenyl)methanone
CID 102282476
methyl 2-(hydroxyiminomethyl)-5-methoxybenzoate
CID 164915529
methyl 3-fluoro-4-[(E)-[(2-fluoro-3-methylbenzoyl)hydrazinylidene]methyl]benzoate
CID 168908057
methyl 6-(dimethylsulfamoyloxy)naphthalene-2-carboxylate
CID 102591550
methyl 3-fluoro-4-(3-methoxyphenyl)benzoate
CID 75488340
3,4-dimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-methylbenzamide
CID 71462493
methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
CID 169457732

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate (CID 168907894) is methyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/N(C)C(=O)c2cc(OC)ccc2F)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate?
The InChIKey is AAJKTKCKAWERKP-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H16F2N2O4/c1-22(17(23)14-9-13(25-2)6-7-15(14)19)21-10-12-5-4-11(8-16(12)20)18(24)26-3/h4-10H,1-3H3/b21-10+.
What are the key properties of methyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate?
methyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate has a molecular weight of 362.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[(E)-[(2-fluoro-5-methoxybenzoyl)-methylhydrazinylidene]methyl]benzoate is sourced from PubChem (CID 168907894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).