[1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate

C26H16Cl3N3O4 — CID 5092147

IUPAC[1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
SMILESO=C(NN=Cc1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H16Cl3N3O4/c27-16-6-9-18(10-7-16)31-24(33)25(34)32-30-14-21-19-4-2-1-3-15(19)5-12-23(21)36-26(35)20-11-8-17(28)13-22(20)29/h1-14H,(H,31,33)(H,32,34)
InChIKeyLDPHZNMAPNOQBD-UHFFFAOYSA-N
MW540.79 g/mol
LogP6.11
Rot. Bonds5

About [1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate

[1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate (PubChem CID 5092147) has the molecular formula C26H16Cl3N3O4 and a molecular weight of 540.79 g/mol. Its IUPAC name is [1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
PubChem CID5092147
Molecular FormulaC26H16Cl3N3O4
Molecular Weight540.79 g/mol
Exact Mass539.02
IUPAC Name[1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
SMILESO=C(NN=Cc1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H16Cl3N3O4/c27-16-6-9-18(10-7-16)31-24(33)25(34)32-30-14-21-19-4-2-1-3-15(19)5-12-23(21)36-26(35)20-11-8-17(28)13-22(20)29/h1-14H,(H,31,33)(H,32,34)
InChIKeyLDPHZNMAPNOQBD-UHFFFAOYSA-N
XLogP6.11
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[1-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6305314
[1-[(Z)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 6185836
[1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3470810
[1-[[(2-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3739553
[1-[(tetradecanoylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3833996
[1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3743667
[1-[(pyridine-4-carbonylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 4987854
[1-[(Z)-(dodecanoylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 6241959
[1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6246547
[1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3727661
[1-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 6060146
[1-[(2-chlorophenyl)iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3950984

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
The IUPAC name of [1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate (CID 5092147) is [1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate is O=C(NN=Cc1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
The InChIKey is LDPHZNMAPNOQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl3N3O4/c27-16-6-9-18(10-7-16)31-24(33)25(34)32-30-14-21-19-4-2-1-3-15(19)5-12-23(21)36-26(35)20-11-8-17(28)13-22(20)29/h1-14H,(H,31,33)(H,32,34).
What are the key properties of [1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
[1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate has a molecular weight of 540.79 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 5092147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).