[4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate

C29H23FN2O5 — CID 5206260

IUPAC[4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
SMILESCOc1cc(C=NNC(=O)C(O)(c2ccccc2)c2ccccc2)ccc1OC(=O)c1cccc(F)c1
InChIInChI=1S/C29H23FN2O5/c1-36-26-17-20(15-16-25(26)37-27(33)21-9-8-14-24(30)18-21)19-31-32-28(34)29(35,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19,35H,1H3,(H,32,34)
InChIKeyWDQYZHARZGVDJY-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.44
Rot. Bonds8

About [4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate

[4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate (PubChem CID 5206260) has the molecular formula C29H23FN2O5 and a molecular weight of 498.51 g/mol. Its IUPAC name is [4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
PubChem CID5206260
Molecular FormulaC29H23FN2O5
Molecular Weight498.51 g/mol
Exact Mass498.16
IUPAC Name[4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
SMILESCOc1cc(C=NNC(=O)C(O)(c2ccccc2)c2ccccc2)ccc1OC(=O)c1cccc(F)c1
InChIInChI=1S/C29H23FN2O5/c1-36-26-17-20(15-16-25(26)37-27(33)21-9-8-14-24(30)18-21)19-31-32-28(34)29(35,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19,35H,1H3,(H,32,34)
InChIKeyWDQYZHARZGVDJY-UHFFFAOYSA-N
XLogP4.44
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(methoxycarbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 3350577
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 41271341
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6882140
[4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 5447050
[2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 171985527
[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6244570
[2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 2171015
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 51061927
methyl 4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]benzoate
CID 3753828
2-hydroxy-2,2-diphenyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3486286
[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 6894950
[4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 1001796

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate?
The IUPAC name of [4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate (CID 5206260) is [4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate.
What is the SMILES notation for [4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate?
The canonical SMILES for [4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate is COc1cc(C=NNC(=O)C(O)(c2ccccc2)c2ccccc2)ccc1OC(=O)c1cccc(F)c1.
What is the InChIKey of [4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate?
The InChIKey is WDQYZHARZGVDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O5/c1-36-26-17-20(15-16-25(26)37-27(33)21-9-8-14-24(30)18-21)19-31-32-28(34)29(35,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19,35H,1H3,(H,32,34).
What are the key properties of [4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate?
[4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate has a molecular weight of 498.51 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate is sourced from PubChem (CID 5206260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).