[1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

C27H22N2O4 — CID 45054712

IUPAC[1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(O)c2ccccc2)c1
InChIInChI=1S/C27H22N2O4/c1-18-8-7-12-21(16-18)27(32)33-24-15-14-19-9-5-6-13-22(19)23(24)17-28-29-26(31)25(30)20-10-3-2-4-11-20/h2-17,25,30H,1H3,(H,29,31)/b28-17+
InChIKeyBRZYAYGKRXNVAK-OGLMXYFKSA-N
MW438.48 g/mol
LogP4.55
Rot. Bonds6

About [1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

[1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate (PubChem CID 45054712) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is [1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
PubChem CID45054712
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name[1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(O)c2ccccc2)c1
InChIInChI=1S/C27H22N2O4/c1-18-8-7-12-21(16-18)27(32)33-24-15-14-19-9-5-6-13-22(19)23(24)17-28-29-26(31)25(30)20-10-3-2-4-11-20/h2-17,25,30H,1H3,(H,29,31)/b28-17+
InChIKeyBRZYAYGKRXNVAK-OGLMXYFKSA-N
XLogP4.55
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 5007975
[1-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 5237201
[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
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 5334451
(2S)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 871144
[1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 4077336
[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4638352
[1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6009518
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3714949
[1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6034998
[1-[(Z)-[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6011468

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The IUPAC name of [1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate (CID 45054712) is [1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate.
What is the SMILES notation for [1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The canonical SMILES for [1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(O)c2ccccc2)c1.
What is the InChIKey of [1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The InChIKey is BRZYAYGKRXNVAK-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-18-8-7-12-21(16-18)27(32)33-24-15-14-19-9-5-6-13-22(19)23(24)17-28-29-26(31)25(30)20-10-3-2-4-11-20/h2-17,25,30H,1H3,(H,29,31)/b28-17+.
What are the key properties of [1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
[1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate has a molecular weight of 438.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate is sourced from PubChem (CID 45054712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).