[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate

C32H45BrN2O5 — CID 3858566

IUPAC[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCCCCCCCCCCCCCCCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C32H45BrN2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(36)35-34-24-26-22-27(33)19-21-28(26)40-32(37)25-18-20-29(38-2)30(23-25)39-3/h18-24H,4-17H2,1-3H3,(H,35,36)
InChIKeyMEGZREGXOFXEAN-UHFFFAOYSA-N
MW617.63 g/mol
LogP8.62
Rot. Bonds20

About [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate

[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 3858566) has the molecular formula C32H45BrN2O5 and a molecular weight of 617.63 g/mol. Its IUPAC name is [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID3858566
Molecular FormulaC32H45BrN2O5
Molecular Weight617.63 g/mol
Exact Mass616.25
IUPAC Name[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCCCCCCCCCCCCCCCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C32H45BrN2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(36)35-34-24-26-22-27(33)19-21-28(26)40-32(37)25-18-20-29(38-2)30(23-25)39-3/h18-24H,4-17H2,1-3H3,(H,35,36)
InChIKeyMEGZREGXOFXEAN-UHFFFAOYSA-N
XLogP8.62
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.63
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 3677989
[4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 6161992
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]nonanamide
CID 5334708
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5170065
[4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5165138
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3793767
[4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6000864
[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 6108948
N-[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 6142119
[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 4585319
[4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 6073966
N,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate (CID 3858566) is [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate is CCCCCCCCCCCCCCCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is MEGZREGXOFXEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45BrN2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(36)35-34-24-26-22-27(33)19-21-28(26)40-32(37)25-18-20-29(38-2)30(23-25)39-3/h18-24H,4-17H2,1-3H3,(H,35,36).
What are the key properties of [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 617.63 g/mol, XLogP of 8.62, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3858566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).