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

C28H23ClN2O5 — CID 4073981

IUPAC[4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1ccc(C=NNC(=O)COc2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H23ClN2O5/c1-19-14-23(29)9-13-26(19)35-18-28(33)36-24-10-6-20(7-11-24)16-30-31-27(32)17-34-25-12-8-21-4-2-3-5-22(21)15-25/h2-16H,17-18H2,1H3,(H,31,32)
InChIKeyWZIWIMQGEFPDSO-UHFFFAOYSA-N
MW502.95 g/mol
LogP5.32
Rot. Bonds9

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

[4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 4073981) has the molecular formula C28H23ClN2O5 and a molecular weight of 502.95 g/mol. Its IUPAC name is [4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID4073981
Molecular FormulaC28H23ClN2O5
Molecular Weight502.95 g/mol
Exact Mass502.13
IUPAC Name[4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1ccc(C=NNC(=O)COc2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H23ClN2O5/c1-19-14-23(29)9-13-26(19)35-18-28(33)36-24-10-6-20(7-11-24)16-30-31-27(32)17-34-25-12-8-21-4-2-3-5-22(21)15-25/h2-16H,17-18H2,1H3,(H,31,32)
InChIKeyWZIWIMQGEFPDSO-UHFFFAOYSA-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-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 6248961
[4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 4090606
N-[(5-chloro-2-methoxyphenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 3840478
[4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4145700
[4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6020754
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-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6267909
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-[(4-bromophenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 3610097

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate (CID 4073981) is [4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)Oc1ccc(C=NNC(=O)COc2ccc3ccccc3c2)cc1.
What is the InChIKey of [4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is WZIWIMQGEFPDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O5/c1-19-14-23(29)9-13-26(19)35-18-28(33)36-24-10-6-20(7-11-24)16-30-31-27(32)17-34-25-12-8-21-4-2-3-5-22(21)15-25/h2-16H,17-18H2,1H3,(H,31,32).
What are the key properties of [4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
[4-[[(2-naphthalen-2-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-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 4073981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).