[4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C29H38BrN3O5 — CID 5165138

IUPAC[4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCCCCCCCCCCCC(=O)NCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H38BrN3O5/c1-3-4-5-6-7-8-9-10-11-12-27(34)31-21-28(35)33-32-20-23-19-24(30)15-18-26(23)38-29(36)22-13-16-25(37-2)17-14-22/h13-20H,3-12,21H2,1-2H3,(H,31,34)(H,33,35)
InChIKeyYNAGWSFCYJEXBD-UHFFFAOYSA-N
MW588.54 g/mol
LogP6.16
Rot. Bonds17

About [4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 5165138) has the molecular formula C29H38BrN3O5 and a molecular weight of 588.54 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID5165138
Molecular FormulaC29H38BrN3O5
Molecular Weight588.54 g/mol
Exact Mass587.20
IUPAC Name[4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCCCCCCCCCCCC(=O)NCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H38BrN3O5/c1-3-4-5-6-7-8-9-10-11-12-27(34)31-21-28(35)33-32-20-23-19-24(30)15-18-26(23)38-29(36)22-13-16-25(37-2)17-14-22/h13-20H,3-12,21H2,1-2H3,(H,31,34)(H,33,35)
InChIKeyYNAGWSFCYJEXBD-UHFFFAOYSA-N
XLogP6.16
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 56.16
H-Bond Donors ≤ 52
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'}

Analyze [4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate with MolForge

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Related Compounds

N-[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 6142119
[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-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 6161992
[4-[(Z)-[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020193
[4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6249458
N-[2-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide
CID 6260724
[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3874533
[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6183677
[4-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6382457
[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6181750

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 5165138) is [4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is CCCCCCCCCCCC(=O)NCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is YNAGWSFCYJEXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38BrN3O5/c1-3-4-5-6-7-8-9-10-11-12-27(34)31-21-28(35)33-32-20-23-19-24(30)15-18-26(23)38-29(36)22-13-16-25(37-2)17-14-22/h13-20H,3-12,21H2,1-2H3,(H,31,34)(H,33,35).
What are the key properties of [4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 588.54 g/mol, XLogP of 6.16, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 5165138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).