[4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C30H39BrClN3O4 — CID 6249458

IUPAC[4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCCCCCCCCCCCCCC(=O)NCC(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C30H39BrClN3O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-28(36)33-22-29(37)35-34-21-23-20-24(31)18-19-27(23)39-30(38)25-15-13-14-16-26(25)32/h13-16,18-21H,2-12,17,22H2,1H3,(H,33,36)(H,35,37)/b34-21-
InChIKeyUOMPVMFKKGHHCW-ZXSNDDASSA-N
MW621.02 g/mol
LogP7.59
Rot. Bonds18

About [4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 6249458) has the molecular formula C30H39BrClN3O4 and a molecular weight of 621.02 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID6249458
Molecular FormulaC30H39BrClN3O4
Molecular Weight621.02 g/mol
Exact Mass619.18
IUPAC Name[4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCCCCCCCCCCCCCC(=O)NCC(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C30H39BrClN3O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-28(36)33-22-29(37)35-34-21-23-20-24(31)18-19-27(23)39-30(38)25-15-13-14-16-26(25)32/h13-16,18-21H,2-12,17,22H2,1H3,(H,33,36)(H,35,37)/b34-21-
InChIKeyUOMPVMFKKGHHCW-ZXSNDDASSA-N
XLogP7.59
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.02
LogP ≤ 57.59
H-Bond Donors ≤ 52
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-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 4585319
[4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 6073966
N-[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 6142119
[4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5165138
[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3829327
N-[2-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide
CID 6056379
[4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3764467
[4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4173610
[4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 6161992
[4-bromo-2-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6012869
[4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3931534
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3563427

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 6249458) is [4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is UOMPVMFKKGHHCW-ZXSNDDASSA-N. The full InChI is InChI=1S/C30H39BrClN3O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-28(36)33-22-29(37)35-34-21-23-20-24(31)18-19-27(23)39-30(38)25-15-13-14-16-26(25)32/h13-16,18-21H,2-12,17,22H2,1H3,(H,33,36)(H,35,37)/b34-21-.
What are the key properties of [4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 621.02 g/mol, XLogP of 7.59, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 6249458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).