[1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate

C27H20ClN3O5 — CID 6246547

IUPAC[1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
SMILESCOc1cccc(NC(=O)C(=O)N/N=C\c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)c1
InChIInChI=1S/C27H20ClN3O5/c1-35-19-9-6-8-18(15-19)30-25(32)26(33)31-29-16-22-20-10-3-2-7-17(20)13-14-24(22)36-27(34)21-11-4-5-12-23(21)28/h2-16H,1H3,(H,30,32)(H,31,33)/b29-16-
InChIKeyBEKUPRPXGPQYLP-MWLSYYOVSA-N
MW501.93 g/mol
LogP4.81
Rot. Bonds6

About [1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate

[1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate (PubChem CID 6246547) has the molecular formula C27H20ClN3O5 and a molecular weight of 501.93 g/mol. Its IUPAC name is [1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
PubChem CID6246547
Molecular FormulaC27H20ClN3O5
Molecular Weight501.93 g/mol
Exact Mass501.11
IUPAC Name[1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
SMILESCOc1cccc(NC(=O)C(=O)N/N=C\c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)c1
InChIInChI=1S/C27H20ClN3O5/c1-35-19-9-6-8-18(15-19)30-25(32)26(33)31-29-16-22-20-10-3-2-7-17(20)13-14-24(22)36-27(34)21-11-4-5-12-23(21)28/h2-16H,1H3,(H,30,32)(H,31,33)/b29-16-
InChIKeyBEKUPRPXGPQYLP-MWLSYYOVSA-N
XLogP4.81
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.93
LogP ≤ 54.81
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'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3-methoxyphenyl)oxamide
CID 135606654
N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3-methoxyphenyl)oxamide
CID 4584906
[1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 5092147
[4-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060665
[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 5006155
N-(3-chloro-4-methylphenyl)-N'-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]oxamide
CID 8901141
[1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6009518
[1-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3684218
[1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6026952
[1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3636885
[1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3563454
[1-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6161143

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The IUPAC name of [1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate (CID 6246547) is [1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate.
What is the SMILES notation for [1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The canonical SMILES for [1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate is COc1cccc(NC(=O)C(=O)N/N=C\c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)c1.
What is the InChIKey of [1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The InChIKey is BEKUPRPXGPQYLP-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H20ClN3O5/c1-35-19-9-6-8-18(15-19)30-25(32)26(33)31-29-16-22-20-10-3-2-7-17(20)13-14-24(22)36-27(34)21-11-4-5-12-23(21)28/h2-16H,1H3,(H,30,32)(H,31,33)/b29-16-.
What are the key properties of [1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
[1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate has a molecular weight of 501.93 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate is sourced from PubChem (CID 6246547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).