[1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate

C28H23N3O5 — CID 4549106

IUPAC[1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
SMILESCOc1ccccc1NC(=O)C(=O)NN=Cc1c(OC(=O)c2ccc(C)cc2)ccc2ccccc12
InChIInChI=1S/C28H23N3O5/c1-18-11-13-20(14-12-18)28(34)36-24-16-15-19-7-3-4-8-21(19)22(24)17-29-31-27(33)26(32)30-23-9-5-6-10-25(23)35-2/h3-17H,1-2H3,(H,30,32)(H,31,33)
InChIKeyAMXLBQSMMPQQQG-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.46
Rot. Bonds6

About [1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate

[1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate (PubChem CID 4549106) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is [1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
PubChem CID4549106
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name[1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
SMILESCOc1ccccc1NC(=O)C(=O)NN=Cc1c(OC(=O)c2ccc(C)cc2)ccc2ccccc12
InChIInChI=1S/C28H23N3O5/c1-18-11-13-20(14-12-18)28(34)36-24-16-15-19-7-3-4-8-21(19)22(24)17-29-31-27(33)26(32)30-23-9-5-6-10-25(23)35-2/h3-17H,1-2H3,(H,30,32)(H,31,33)
InChIKeyAMXLBQSMMPQQQG-UHFFFAOYSA-N
XLogP4.46
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.46
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

[1-[(Z)-[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6011468
[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6287750
[1-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3684218
[1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4680181
[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3749642
[1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4143512
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3871773
[1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4988775
[1-[[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 4657466
[1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6177615
[1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6026952
[1-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6186341

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
The IUPAC name of [1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate (CID 4549106) is [1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate.
What is the SMILES notation for [1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
The canonical SMILES for [1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate is COc1ccccc1NC(=O)C(=O)NN=Cc1c(OC(=O)c2ccc(C)cc2)ccc2ccccc12.
What is the InChIKey of [1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
The InChIKey is AMXLBQSMMPQQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-18-11-13-20(14-12-18)28(34)36-24-16-15-19-7-3-4-8-21(19)22(24)17-29-31-27(33)26(32)30-23-9-5-6-10-25(23)35-2/h3-17H,1-2H3,(H,30,32)(H,31,33).
What are the key properties of [1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
[1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate has a molecular weight of 481.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate is sourced from PubChem (CID 4549106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).