[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate

C27H22N2O4 — CID 3326632

IUPAC[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1cc(C=NNC(=O)Cc2cccc3ccccc23)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C27H22N2O4/c1-32-25-16-19(14-15-24(25)33-27(31)21-9-3-2-4-10-21)18-28-29-26(30)17-22-12-7-11-20-8-5-6-13-23(20)22/h2-16,18H,17H2,1H3,(H,29,30)
InChIKeyWPJGJUWLELAWOX-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.76
Rot. Bonds7

About [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate

[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 3326632) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID3326632
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1cc(C=NNC(=O)Cc2cccc3ccccc23)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C27H22N2O4/c1-32-25-16-19(14-15-24(25)33-27(31)21-9-3-2-4-10-21)18-28-29-26(30)17-22-12-7-11-20-8-5-6-13-23(20)22/h2-16,18H,17H2,1H3,(H,29,30)
InChIKeyWPJGJUWLELAWOX-UHFFFAOYSA-N
XLogP4.76
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
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

[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3948345
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 3627606
methyl 4-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]benzoate
CID 5393689
[2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4534440
[4-[(Z)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 26871357
[4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 5447050
2-(4-fluorophenyl)-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 96885263
[2-methoxy-4-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6003509
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 3427707
[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4197800
[2-methoxy-4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] acetate
CID 932190
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 1368568

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate (CID 3326632) is [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate is COc1cc(C=NNC(=O)Cc2cccc3ccccc23)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is WPJGJUWLELAWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-32-25-16-19(14-15-24(25)33-27(31)21-9-3-2-4-10-21)18-28-29-26(30)17-22-12-7-11-20-8-5-6-13-23(20)22/h2-16,18H,17H2,1H3,(H,29,30).
What are the key properties of [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate?
[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 438.48 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 3326632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).