[4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate

C28H21FN2O4 — CID 4605891

IUPAC[4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccccc2F)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H21FN2O4/c29-26-9-5-4-8-25(26)28(33)35-24-14-10-20(11-15-24)18-30-31-27(32)22-12-16-23(17-13-22)34-19-21-6-2-1-3-7-21/h1-18H,19H2,(H,31,32)
InChIKeyKJMTWLWUDMOJCN-UHFFFAOYSA-N
MW468.48 g/mol
LogP5.39
Rot. Bonds8

About [4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate

[4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate (PubChem CID 4605891) has the molecular formula C28H21FN2O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is [4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
PubChem CID4605891
Molecular FormulaC28H21FN2O4
Molecular Weight468.48 g/mol
Exact Mass468.15
IUPAC Name[4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccccc2F)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H21FN2O4/c29-26-9-5-4-8-25(26)28(33)35-24-14-10-20(11-15-24)18-30-31-27(32)22-12-16-23(17-13-22)34-19-21-6-2-1-3-7-21/h1-18H,19H2,(H,31,32)
InChIKeyKJMTWLWUDMOJCN-UHFFFAOYSA-N
XLogP5.39
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.39
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 4095842
N-[(Z)-benzylideneamino]-4-phenylmethoxybenzamide
CID 5401763
[4-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6047940
4-chloro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6117105
[4-[(Z)-[[4-[(4-methylphenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6116646
[4-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6011084
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 573095
[4-[(E)-[[4-[(4-methylphenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 45054705
N-[(4-methylphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932926
4-methoxy-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 584913
[4-[[[4-[(4-methylphenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3499826
N-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657831

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate (CID 4605891) is [4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate is O=C(NN=Cc1ccc(OC(=O)c2ccccc2F)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The InChIKey is KJMTWLWUDMOJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O4/c29-26-9-5-4-8-25(26)28(33)35-24-14-10-20(11-15-24)18-30-31-27(32)22-12-16-23(17-13-22)34-19-21-6-2-1-3-7-21/h1-18H,19H2,(H,31,32).
What are the key properties of [4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
[4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate has a molecular weight of 468.48 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 4605891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).