[1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

C27H20Cl2N2O4 — CID 5146534

IUPAC[1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C27H20Cl2N2O4/c1-17-5-4-7-19(13-17)27(33)35-24-11-9-18-6-2-3-8-21(18)22(24)15-30-31-26(32)16-34-25-12-10-20(28)14-23(25)29/h2-15H,16H2,1H3,(H,31,32)
InChIKeyPHLVIRUWVQUZEI-UHFFFAOYSA-N
MW507.37 g/mol
LogP6.20
Rot. Bonds7

About [1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

[1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate (PubChem CID 5146534) has the molecular formula C27H20Cl2N2O4 and a molecular weight of 507.37 g/mol. Its IUPAC name is [1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
PubChem CID5146534
Molecular FormulaC27H20Cl2N2O4
Molecular Weight507.37 g/mol
Exact Mass506.08
IUPAC Name[1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C27H20Cl2N2O4/c1-17-5-4-7-19(13-17)27(33)35-24-11-9-18-6-2-3-8-21(18)22(24)15-30-31-26(32)16-34-25-12-10-20(28)14-23(25)29/h2-15H,16H2,1H3,(H,31,32)
InChIKeyPHLVIRUWVQUZEI-UHFFFAOYSA-N
XLogP6.20
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.37
LogP ≤ 56.20
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

[1-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6283945
[1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 4147096
[1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6034977
[1-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 6060146
[1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 3566599
[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3703890
[1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3563454
2-(2,4-dichlorophenoxy)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135738463
[1-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3858910
[1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 51060191
[1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6009518
[1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6246586

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The IUPAC name of [1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate (CID 5146534) is [1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate.
What is the SMILES notation for [1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The canonical SMILES for [1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The InChIKey is PHLVIRUWVQUZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2O4/c1-17-5-4-7-19(13-17)27(33)35-24-11-9-18-6-2-3-8-21(18)22(24)15-30-31-26(32)16-34-25-12-10-20(28)14-23(25)29/h2-15H,16H2,1H3,(H,31,32).
What are the key properties of [1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
[1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate has a molecular weight of 507.37 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate is sourced from PubChem (CID 5146534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).