[4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate

C25H31BrN2O3 — CID 6161992

IUPAC[4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCCCCCCCCCC(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H31BrN2O3/c1-3-4-5-6-7-8-9-10-24(29)28-27-18-21-17-22(26)15-16-23(21)31-25(30)20-13-11-19(2)12-14-20/h11-18H,3-10H2,1-2H3,(H,28,29)/b27-18-
InChIKeyRXLKENHLTOWSGE-IMRQLAEWSA-N
MW487.44 g/mol
LogP6.57
Rot. Bonds12

About [4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate

[4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (PubChem CID 6161992) has the molecular formula C25H31BrN2O3 and a molecular weight of 487.44 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
PubChem CID6161992
Molecular FormulaC25H31BrN2O3
Molecular Weight487.44 g/mol
Exact Mass486.15
IUPAC Name[4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCCCCCCCCCC(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H31BrN2O3/c1-3-4-5-6-7-8-9-10-24(29)28-27-18-21-17-22(26)15-16-23(21)31-25(30)20-13-11-19(2)12-14-20/h11-18H,3-10H2,1-2H3,(H,28,29)/b27-18-
InChIKeyRXLKENHLTOWSGE-IMRQLAEWSA-N
XLogP6.57
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5170065
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 3858566
[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 3677989
[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 4585319
[4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 6073966
[4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5165138
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]nonanamide
CID 5334708
[4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060688
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
CID 125115444
[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3742851
N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 4149823

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (CID 6161992) is [4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is CCCCCCCCCC(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The InChIKey is RXLKENHLTOWSGE-IMRQLAEWSA-N. The full InChI is InChI=1S/C25H31BrN2O3/c1-3-4-5-6-7-8-9-10-24(29)28-27-18-21-17-22(26)15-16-23(21)31-25(30)20-13-11-19(2)12-14-20/h11-18H,3-10H2,1-2H3,(H,28,29)/b27-18-.
What are the key properties of [4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
[4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate has a molecular weight of 487.44 g/mol, XLogP of 6.57, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 6161992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).