[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate

C28H23BrN2O6 — CID 4197800

IUPAC[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3ccc4ccccc4c3Br)cc2OC)cc1
InChIInChI=1S/C28H23BrN2O6/c1-34-21-11-8-20(9-12-21)28(33)37-23-13-7-18(15-25(23)35-2)16-30-31-26(32)17-36-24-14-10-19-5-3-4-6-22(19)27(24)29/h3-16H,17H2,1-2H3,(H,31,32)
InChIKeyDYUAXRNUTARBQH-UHFFFAOYSA-N
MW563.40 g/mol
LogP5.37
Rot. Bonds9

About [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate

[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate (PubChem CID 4197800) has the molecular formula C28H23BrN2O6 and a molecular weight of 563.40 g/mol. Its IUPAC name is [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
PubChem CID4197800
Molecular FormulaC28H23BrN2O6
Molecular Weight563.40 g/mol
Exact Mass562.07
IUPAC Name[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3ccc4ccccc4c3Br)cc2OC)cc1
InChIInChI=1S/C28H23BrN2O6/c1-34-21-11-8-20(9-12-21)28(33)37-23-13-7-18(15-25(23)35-2)16-30-31-26(32)17-36-24-14-10-19-5-3-4-6-22(19)27(24)29/h3-16H,17H2,1-2H3,(H,31,32)
InChIKeyDYUAXRNUTARBQH-UHFFFAOYSA-N
XLogP5.37
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.40
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate with MolForge

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Related Compounds

[2-methoxy-4-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6301184
[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 51060241
[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6031801
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71950747
[2-methoxy-4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6267909
[2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4534440
[4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 51060313
[2-methoxy-4-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 45055235
[4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6129506
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4122506
[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5458065
[2-methoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4609095

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate (CID 4197800) is [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3ccc4ccccc4c3Br)cc2OC)cc1.
What is the InChIKey of [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The InChIKey is DYUAXRNUTARBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O6/c1-34-21-11-8-20(9-12-21)28(33)37-23-13-7-18(15-25(23)35-2)16-30-31-26(32)17-36-24-14-10-19-5-3-4-6-22(19)27(24)29/h3-16H,17H2,1-2H3,(H,31,32).
What are the key properties of [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 563.40 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 4197800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).