[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

C23H19BrN2O4 — CID 1246979

IUPAC[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESCc1ccc(OCC(=O)NN=Cc2cccc(OC(=O)c3ccccc3Br)c2)cc1
InChIInChI=1S/C23H19BrN2O4/c1-16-9-11-18(12-10-16)29-15-22(27)26-25-14-17-5-4-6-19(13-17)30-23(28)20-7-2-3-8-21(20)24/h2-14H,15H2,1H3,(H,26,27)
InChIKeyOVYSEARFBQHNNP-UHFFFAOYSA-N
MW467.32 g/mol
LogP4.51
Rot. Bonds7

About [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (PubChem CID 1246979) has the molecular formula C23H19BrN2O4 and a molecular weight of 467.32 g/mol. Its IUPAC name is [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
PubChem CID1246979
Molecular FormulaC23H19BrN2O4
Molecular Weight467.32 g/mol
Exact Mass466.05
IUPAC Name[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESCc1ccc(OCC(=O)NN=Cc2cccc(OC(=O)c3ccccc3Br)c2)cc1
InChIInChI=1S/C23H19BrN2O4/c1-16-9-11-18(12-10-16)29-15-22(27)26-25-14-17-5-4-6-19(13-17)30-23(28)20-7-2-3-8-21(20)24/h2-14H,15H2,1H3,(H,26,27)
InChIKeyOVYSEARFBQHNNP-UHFFFAOYSA-N
XLogP4.51
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 54.51
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

[3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 5129219
[3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3877662
2-(4-methylphenoxy)-N-[(3-methylphenyl)methylideneamino]acetamide
CID 968439
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281
N-[(Z)-(3-methylphenyl)methylideneamino]-2-phenoxyacetamide
CID 5418273
N-[(Z)-[3-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenoxy)acetamide
CID 6172690
[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 2850666
N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide
CID 6106681
2-(4-methylphenoxy)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5401746
[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6015502
N-[(3-bromophenyl)methylideneamino]-2-phenoxyacetamide
CID 4084520
[3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 51060284

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (CID 1246979) is [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is Cc1ccc(OCC(=O)NN=Cc2cccc(OC(=O)c3ccccc3Br)c2)cc1.
What is the InChIKey of [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The InChIKey is OVYSEARFBQHNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O4/c1-16-9-11-18(12-10-16)29-15-22(27)26-25-14-17-5-4-6-19(13-17)30-23(28)20-7-2-3-8-21(20)24/h2-14H,15H2,1H3,(H,26,27).
What are the key properties of [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate has a molecular weight of 467.32 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 1246979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).