[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate

C33H47BrN2O4 — CID 5170065

IUPAC[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
SMILESCCCCCCCCCCCCCCCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(OCCC)cc1
InChIInChI=1S/C33H47BrN2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-32(37)36-35-26-28-25-29(34)20-23-31(28)40-33(38)27-18-21-30(22-19-27)39-24-4-2/h18-23,25-26H,3-17,24H2,1-2H3,(H,36,37)
InChIKeyAGTSPVWFOXFYST-UHFFFAOYSA-N
MW615.65 g/mol
LogP9.39
Rot. Bonds21

About [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate

[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate (PubChem CID 5170065) has the molecular formula C33H47BrN2O4 and a molecular weight of 615.65 g/mol. Its IUPAC name is [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
PubChem CID5170065
Molecular FormulaC33H47BrN2O4
Molecular Weight615.65 g/mol
Exact Mass614.27
IUPAC Name[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
SMILESCCCCCCCCCCCCCCCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(OCCC)cc1
InChIInChI=1S/C33H47BrN2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-32(37)36-35-26-28-25-29(34)20-23-31(28)40-33(38)27-18-21-30(22-19-27)39-24-4-2/h18-23,25-26H,3-17,24H2,1-2H3,(H,36,37)
InChIKeyAGTSPVWFOXFYST-UHFFFAOYSA-N
XLogP9.39
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 6161992
[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-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3267651
N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 4149823
N,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856
[4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5165138
[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3742851
[4-bromo-2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3673507
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3695688
[2-methoxy-4-[(tetradecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5020419
[4-[(Z)-(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6151199

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate (CID 5170065) is [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate is CCCCCCCCCCCCCCCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(OCCC)cc1.
What is the InChIKey of [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate?
The InChIKey is AGTSPVWFOXFYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47BrN2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-32(37)36-35-26-28-25-29(34)20-23-31(28)40-33(38)27-18-21-30(22-19-27)39-24-4-2/h18-23,25-26H,3-17,24H2,1-2H3,(H,36,37).
What are the key properties of [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate?
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate has a molecular weight of 615.65 g/mol, XLogP of 9.39, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate is sourced from PubChem (CID 5170065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).