[1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate

C29H24FN3O5 — CID 6270757

IUPAC[1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)CNC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H24FN3O5/c1-2-37-23-14-9-21(10-15-23)29(36)38-26-16-11-19-5-3-4-6-24(19)25(26)17-32-33-27(34)18-31-28(35)20-7-12-22(30)13-8-20/h3-17H,2,18H2,1H3,(H,31,35)(H,33,34)/b32-17-
InChIKeyPMZQEYTXVDGIHF-KYHGBAKBSA-N
MW513.53 g/mol
LogP4.48
Rot. Bonds9

About [1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate

[1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate (PubChem CID 6270757) has the molecular formula C29H24FN3O5 and a molecular weight of 513.53 g/mol. Its IUPAC name is [1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
PubChem CID6270757
Molecular FormulaC29H24FN3O5
Molecular Weight513.53 g/mol
Exact Mass513.17
IUPAC Name[1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)CNC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H24FN3O5/c1-2-37-23-14-9-21(10-15-23)29(36)38-26-16-11-19-5-3-4-6-24(19)25(26)17-32-33-27(34)18-31-28(35)20-7-12-22(30)13-8-20/h3-17H,2,18H2,1H3,(H,31,35)(H,33,34)/b32-17-
InChIKeyPMZQEYTXVDGIHF-KYHGBAKBSA-N
XLogP4.48
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 54.48
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

[1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3861731
[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6156832
[1-[[(2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3794929
[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4171408
[1-[(Z)-(decanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6026070
[1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6246586
[1-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6186341
[1-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6290082
[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3845692
[1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3361671
[1-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3673520
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3702241

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
The IUPAC name of [1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate (CID 6270757) is [1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate.
What is the SMILES notation for [1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
The canonical SMILES for [1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)CNC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
The InChIKey is PMZQEYTXVDGIHF-KYHGBAKBSA-N. The full InChI is InChI=1S/C29H24FN3O5/c1-2-37-23-14-9-21(10-15-23)29(36)38-26-16-11-19-5-3-4-6-24(19)25(26)17-32-33-27(34)18-31-28(35)20-7-12-22(30)13-8-20/h3-17H,2,18H2,1H3,(H,31,35)(H,33,34)/b32-17-.
What are the key properties of [1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
[1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate has a molecular weight of 513.53 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate is sourced from PubChem (CID 6270757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).