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

C30H41BrN2O5 — CID 3677989

IUPAC[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCCCCCCCCCCCCCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H41BrN2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-29(34)33-32-22-24-20-25(31)17-19-26(24)38-30(35)23-16-18-27(36-2)28(21-23)37-3/h16-22H,4-15H2,1-3H3,(H,33,34)
InChIKeyGTFBKNAEMXKGQD-UHFFFAOYSA-N
MW589.57 g/mol
LogP7.84
Rot. Bonds18

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

[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 3677989) has the molecular formula C30H41BrN2O5 and a molecular weight of 589.57 g/mol. Its IUPAC name is [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID3677989
Molecular FormulaC30H41BrN2O5
Molecular Weight589.57 g/mol
Exact Mass588.22
IUPAC Name[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCCCCCCCCCCCCCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H41BrN2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-29(34)33-32-22-24-20-25(31)17-19-26(24)38-30(35)23-16-18-27(36-2)28(21-23)37-3/h16-22H,4-15H2,1-3H3,(H,33,34)
InChIKeyGTFBKNAEMXKGQD-UHFFFAOYSA-N
XLogP7.84
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.57
LogP ≤ 57.84
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-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 3858566
[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-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate (CID 3677989) is [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate is CCCCCCCCCCCCCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is GTFBKNAEMXKGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BrN2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-29(34)33-32-22-24-20-25(31)17-19-26(24)38-30(35)23-16-18-27(36-2)28(21-23)37-3/h16-22H,4-15H2,1-3H3,(H,33,34).
What are the key properties of [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 589.57 g/mol, XLogP of 7.84, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3677989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).