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

C27H20Cl2N2O5 — CID 4082807

IUPAC[1-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C27H20Cl2N2O5/c1-34-19-12-9-18(10-13-19)27(33)36-23-14-11-17-5-2-3-6-20(17)21(23)15-30-31-25(32)16-35-24-8-4-7-22(28)26(24)29/h2-15H,16H2,1H3,(H,31,32)
InChIKeyGNRNFQAPPIPWHI-UHFFFAOYSA-N
MW523.37 g/mol
LogP5.90
Rot. Bonds8

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

[1-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate (PubChem CID 4082807) has the molecular formula C27H20Cl2N2O5 and a molecular weight of 523.37 g/mol. Its IUPAC name is [1-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[1-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
PubChem CID4082807
Molecular FormulaC27H20Cl2N2O5
Molecular Weight523.37 g/mol
Exact Mass522.07
IUPAC Name[1-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C27H20Cl2N2O5/c1-34-19-12-9-18(10-13-19)27(33)36-23-14-11-17-5-2-3-6-20(17)21(23)15-30-31-25(32)16-35-24-8-4-7-22(28)26(24)29/h2-15H,16H2,1H3,(H,31,32)
InChIKeyGNRNFQAPPIPWHI-UHFFFAOYSA-N
XLogP5.90
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.37
LogP ≤ 55.90
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

[1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6246586
[1-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3422848
[1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6034977
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3710649
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4122506
[1-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6186341
[1-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6290082
[1-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6161143
[1-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3858910
[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4171408
N-[(E)-anthracen-9-ylmethylideneamino]-2-(2,3-dichlorophenoxy)acetamide
CID 45055199
[1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3361671

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?
The IUPAC name of [1-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate (CID 4082807) is [1-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [1-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?
The canonical SMILES for [1-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of [1-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?
The InChIKey is GNRNFQAPPIPWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2O5/c1-34-19-12-9-18(10-13-19)27(33)36-23-14-11-17-5-2-3-6-20(17)21(23)15-30-31-25(32)16-35-24-8-4-7-22(28)26(24)29/h2-15H,16H2,1H3,(H,31,32).
What are the key properties of [1-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?
[1-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate has a molecular weight of 523.37 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 4082807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).