[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate

C28H23ClN2O5 — CID 6248961

IUPAC[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1ccc(/C=N\NC(=O)COc2cccc3ccccc23)cc1
InChIInChI=1S/C28H23ClN2O5/c1-19-15-22(29)11-14-25(19)35-18-28(33)36-23-12-9-20(10-13-23)16-30-31-27(32)17-34-26-8-4-6-21-5-2-3-7-24(21)26/h2-16H,17-18H2,1H3,(H,31,32)/b30-16-
InChIKeyKRPCAXSZNSLMKT-UHBFCERESA-N
MW502.95 g/mol
LogP5.32
Rot. Bonds9

About [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate

[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 6248961) has the molecular formula C28H23ClN2O5 and a molecular weight of 502.95 g/mol. Its IUPAC name is [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID6248961
Molecular FormulaC28H23ClN2O5
Molecular Weight502.95 g/mol
Exact Mass502.13
IUPAC Name[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1ccc(/C=N\NC(=O)COc2cccc3ccccc23)cc1
InChIInChI=1S/C28H23ClN2O5/c1-19-15-22(29)11-14-25(19)35-18-28(33)36-23-12-9-20(10-13-23)16-30-31-27(32)17-34-26-8-4-6-21-5-2-3-7-24(21)26/h2-16H,17-18H2,1H3,(H,31,32)/b30-16-
InChIKeyKRPCAXSZNSLMKT-UHBFCERESA-N
XLogP5.32
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.95
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 4073981
2-naphthalen-1-yloxy-N-[[4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3274359
2-(4-chloro-2-methylphenoxy)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135837461
N-(3-chlorophenyl)-2-[4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetamide
CID 6876847
N-(3-chlorophenyl)-2-[4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetamide
CID 5429335
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 135444081
2-(4-chloro-2-methylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19190504
2-(4-chloro-2-methylphenoxy)-N-[(4-methoxy-3-methylphenyl)methylideneamino]acetamide
CID 4980388
[2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4534440
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 6870806
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3688388
[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6036518

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate (CID 6248961) is [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)Oc1ccc(/C=N\NC(=O)COc2cccc3ccccc23)cc1.
What is the InChIKey of [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is KRPCAXSZNSLMKT-UHBFCERESA-N. The full InChI is InChI=1S/C28H23ClN2O5/c1-19-15-22(29)11-14-25(19)35-18-28(33)36-23-12-9-20(10-13-23)16-30-31-27(32)17-34-26-8-4-6-21-5-2-3-7-24(21)26/h2-16H,17-18H2,1H3,(H,31,32)/b30-16-.
What are the key properties of [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 502.95 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 6248961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).