[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C25H23BrN2O4 — CID 6391696

IUPAC[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCC(C)c1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C25H23BrN2O4/c1-17(2)19-7-13-22(14-8-19)31-16-24(29)28-27-15-18-3-11-23(12-4-18)32-25(30)20-5-9-21(26)10-6-20/h3-15,17H,16H2,1-2H3,(H,28,29)/b27-15-
InChIKeyJXSPDTYOCDRVSL-DICXZTSXSA-N
MW495.37 g/mol
LogP5.32
Rot. Bonds8

About [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 6391696) has the molecular formula C25H23BrN2O4 and a molecular weight of 495.37 g/mol. Its IUPAC name is [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID6391696
Molecular FormulaC25H23BrN2O4
Molecular Weight495.37 g/mol
Exact Mass494.08
IUPAC Name[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCC(C)c1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C25H23BrN2O4/c1-17(2)19-7-13-22(14-8-19)31-16-24(29)28-27-15-18-3-11-23(12-4-18)32-25(30)20-5-9-21(26)10-6-20/h3-15,17H,16H2,1-2H3,(H,28,29)/b27-15-
InChIKeyJXSPDTYOCDRVSL-DICXZTSXSA-N
XLogP5.32
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.37
LogP ≤ 55.32
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

[4-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5081384
[4-[[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5050842
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6378500
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 6241654
4-[(E)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190230
[4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6047889
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6027504
[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6114136
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6014214
[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6089934
2-(4-bromophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 5427428
[4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3809444

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 6391696) is [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is CC(C)c1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is JXSPDTYOCDRVSL-DICXZTSXSA-N. The full InChI is InChI=1S/C25H23BrN2O4/c1-17(2)19-7-13-22(14-8-19)31-16-24(29)28-27-15-18-3-11-23(12-4-18)32-25(30)20-5-9-21(26)10-6-20/h3-15,17H,16H2,1-2H3,(H,28,29)/b27-15-.
What are the key properties of [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 495.37 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 6391696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).