[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

C25H22FN3O5 — CID 3255877

IUPAC[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C25H22FN3O5/c1-2-15-33-21-13-5-18(6-14-21)25(32)34-22-11-3-17(4-12-22)16-27-29-24(31)23(30)28-20-9-7-19(26)8-10-20/h3-14,16H,2,15H2,1H3,(H,28,30)(H,29,31)
InChIKeyDDWYXYYPPSBFAJ-UHFFFAOYSA-N
MW463.47 g/mol
LogP3.92
Rot. Bonds8

About [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (PubChem CID 3255877) has the molecular formula C25H22FN3O5 and a molecular weight of 463.47 g/mol. Its IUPAC name is [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
PubChem CID3255877
Molecular FormulaC25H22FN3O5
Molecular Weight463.47 g/mol
Exact Mass463.15
IUPAC Name[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C25H22FN3O5/c1-2-15-33-21-13-5-18(6-14-21)25(32)34-22-11-3-17(4-12-22)16-27-29-24(31)23(30)28-20-9-7-19(26)8-10-20/h3-14,16H,2,15H2,1H3,(H,28,30)(H,29,31)
InChIKeyDDWYXYYPPSBFAJ-UHFFFAOYSA-N
XLogP3.92
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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

N-(4-fluorophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988930
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3848106
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8900317
[4-[(Z)-(acetylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 6382908
N'-[(Z)-(4-methylphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8896208
[4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6036898
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4077367
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 51061973
[4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6056663
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 3871529
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6029637

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (CID 3255877) is [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The InChIKey is DDWYXYYPPSBFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5/c1-2-15-33-21-13-5-18(6-14-21)25(32)34-22-11-3-17(4-12-22)16-27-29-24(31)23(30)28-20-9-7-19(26)8-10-20/h3-14,16H,2,15H2,1H3,(H,28,30)(H,29,31).
What are the key properties of [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate has a molecular weight of 463.47 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is sourced from PubChem (CID 3255877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).