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

C28H23N3O4 — CID 6287750

IUPAC[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
SMILESCc1ccc(NC(=O)C(=O)N/N=C\c2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C28H23N3O4/c1-18-7-11-21(12-8-18)28(34)35-25-16-13-20-5-3-4-6-23(20)24(25)17-29-31-27(33)26(32)30-22-14-9-19(2)10-15-22/h3-17H,1-2H3,(H,30,32)(H,31,33)/b29-17-
InChIKeyOXXRGEGPGHIGSE-RHANQZHGSA-N
MW465.51 g/mol
LogP4.76
Rot. Bonds5

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

[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate (PubChem CID 6287750) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is [1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
PubChem CID6287750
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Name[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
SMILESCc1ccc(NC(=O)C(=O)N/N=C\c2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C28H23N3O4/c1-18-7-11-21(12-8-18)28(34)35-25-16-13-20-5-3-4-6-23(20)24(25)17-29-31-27(33)26(32)30-22-14-9-19(2)10-15-22/h3-17H,1-2H3,(H,30,32)(H,31,33)/b29-17-
InChIKeyOXXRGEGPGHIGSE-RHANQZHGSA-N
XLogP4.76
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.76
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-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3749642
[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-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 4549106
[1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4143512
[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3827588
N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 8932141
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3871773
[1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6009518
N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 136739213
[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3420527
ethyl 2-[[2-[2-[[2-(4-methylbenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3375541

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
The IUPAC name of [1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate (CID 6287750) is [1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate.
What is the SMILES notation for [1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
The canonical SMILES for [1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate is Cc1ccc(NC(=O)C(=O)N/N=C\c2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)cc1.
What is the InChIKey of [1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
The InChIKey is OXXRGEGPGHIGSE-RHANQZHGSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-18-7-11-21(12-8-18)28(34)35-25-16-13-20-5-3-4-6-23(20)24(25)17-29-31-27(33)26(32)30-22-14-9-19(2)10-15-22/h3-17H,1-2H3,(H,30,32)(H,31,33)/b29-17-.
What are the key properties of [1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate has a molecular weight of 465.51 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate is sourced from PubChem (CID 6287750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).