[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate

C27H21N3O5 — CID 5006155

IUPAC[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
SMILESCOc1cccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3cccc4ccccc34)cc2)c1
InChIInChI=1S/C27H21N3O5/c1-34-22-9-5-8-20(16-22)29-25(31)26(32)30-28-17-18-12-14-21(15-13-18)35-27(33)24-11-4-7-19-6-2-3-10-23(19)24/h2-17H,1H3,(H,29,31)(H,30,32)
InChIKeyHBOKLNLRXWZCRP-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.16
Rot. Bonds6

About [4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate

[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate (PubChem CID 5006155) has the molecular formula C27H21N3O5 and a molecular weight of 467.48 g/mol. Its IUPAC name is [4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
PubChem CID5006155
Molecular FormulaC27H21N3O5
Molecular Weight467.48 g/mol
Exact Mass467.15
IUPAC Name[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
SMILESCOc1cccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3cccc4ccccc34)cc2)c1
InChIInChI=1S/C27H21N3O5/c1-34-22-9-5-8-20(16-22)29-25(31)26(32)30-28-17-18-12-14-21(15-13-18)35-27(33)24-11-4-7-19-6-2-3-10-23(19)24/h2-17H,1H3,(H,29,31)(H,30,32)
InChIKeyHBOKLNLRXWZCRP-UHFFFAOYSA-N
XLogP4.16
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.16
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

[4-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060665
[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3583709
[4-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6000154
[1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6246547
[4-[[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4187456
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
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061435
[4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4106194
[3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3456548
N-(4-ethylphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126158077

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?
The IUPAC name of [4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate (CID 5006155) is [4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate is COc1cccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3cccc4ccccc34)cc2)c1.
What is the InChIKey of [4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?
The InChIKey is HBOKLNLRXWZCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O5/c1-34-22-9-5-8-20(16-22)29-25(31)26(32)30-28-17-18-12-14-21(15-13-18)35-27(33)24-11-4-7-19-6-2-3-10-23(19)24/h2-17H,1H3,(H,29,31)(H,30,32).
What are the key properties of [4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?
[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 5006155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).