[1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate

C29H24ClN3O5 — CID 3861731

IUPAC[1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
SMILESCCOc1ccc(C(=O)NCC(=O)NN=Cc2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C29H24ClN3O5/c1-2-37-23-14-9-20(10-15-23)28(35)31-18-27(34)33-32-17-25-24-6-4-3-5-19(24)11-16-26(25)38-29(36)21-7-12-22(30)13-8-21/h3-17H,2,18H2,1H3,(H,31,35)(H,33,34)
InChIKeyDCPQCYOZWXPJKX-UHFFFAOYSA-N
MW529.98 g/mol
LogP4.99
Rot. Bonds9

About [1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate

[1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate (PubChem CID 3861731) has the molecular formula C29H24ClN3O5 and a molecular weight of 529.98 g/mol. Its IUPAC name is [1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
PubChem CID3861731
Molecular FormulaC29H24ClN3O5
Molecular Weight529.98 g/mol
Exact Mass529.14
IUPAC Name[1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
SMILESCCOc1ccc(C(=O)NCC(=O)NN=Cc2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C29H24ClN3O5/c1-2-37-23-14-9-20(10-15-23)28(35)31-18-27(34)33-32-17-25-24-6-4-3-5-19(24)11-16-26(25)38-29(36)21-7-12-22(30)13-8-21/h3-17H,2,18H2,1H3,(H,31,35)(H,33,34)
InChIKeyDCPQCYOZWXPJKX-UHFFFAOYSA-N
XLogP4.99
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.98
LogP ≤ 54.99
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-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6270757
[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3703890
[1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3493136
[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6156832
[1-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6290082
[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)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6246586
[1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3857540
[1-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4063401
[1-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3858910
[1-[(Z)-(decanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6026070

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The IUPAC name of [1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate (CID 3861731) is [1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The canonical SMILES for [1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate is CCOc1ccc(C(=O)NCC(=O)NN=Cc2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1.
What is the InChIKey of [1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The InChIKey is DCPQCYOZWXPJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O5/c1-2-37-23-14-9-20(10-15-23)28(35)31-18-27(34)33-32-17-25-24-6-4-3-5-19(24)11-16-26(25)38-29(36)21-7-12-22(30)13-8-21/h3-17H,2,18H2,1H3,(H,31,35)(H,33,34).
What are the key properties of [1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
[1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate has a molecular weight of 529.98 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 3861731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).