[1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

C28H23N3O4 — CID 6177615

IUPAC[1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)C(=O)Nc2ccccc2C)c1
InChIInChI=1S/C28H23N3O4/c1-18-8-7-11-21(16-18)28(34)35-25-15-14-20-10-4-5-12-22(20)23(25)17-29-31-27(33)26(32)30-24-13-6-3-9-19(24)2/h3-17H,1-2H3,(H,30,32)(H,31,33)/b29-17-
InChIKeyUSCXWVZUUHGBSX-RHANQZHGSA-N
MW465.51 g/mol
LogP4.76
Rot. Bonds5

About [1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

[1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate (PubChem CID 6177615) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is [1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
PubChem CID6177615
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Name[1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)C(=O)Nc2ccccc2C)c1
InChIInChI=1S/C28H23N3O4/c1-18-8-7-11-21(16-18)28(34)35-25-15-14-20-10-4-5-12-22(20)23(25)17-29-31-27(33)26(32)30-24-13-6-3-9-19(24)2/h3-17H,1-2H3,(H,30,32)(H,31,33)/b29-17-
InChIKeyUSCXWVZUUHGBSX-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-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 4657466
[1-[(Z)-[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6011468
[1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6009518
[4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4585412
[1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 45054712
[1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 4549106
[1-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 5237201
[1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4988775
[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6287750
[1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4143512
[1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4680181
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3714949

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The IUPAC name of [1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate (CID 6177615) is [1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate.
What is the SMILES notation for [1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The canonical SMILES for [1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)C(=O)Nc2ccccc2C)c1.
What is the InChIKey of [1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The InChIKey is USCXWVZUUHGBSX-RHANQZHGSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-18-8-7-11-21(16-18)28(34)35-25-15-14-20-10-4-5-12-22(20)23(25)17-29-31-27(33)26(32)30-24-13-6-3-9-19(24)2/h3-17H,1-2H3,(H,30,32)(H,31,33)/b29-17-.
What are the key properties of [1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
[1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-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-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate is sourced from PubChem (CID 6177615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).