[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C26H32BrN3O4 — CID 6181750

IUPAC[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCCCCCCCCCC(=O)NCC(=O)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H32BrN3O4/c1-2-3-4-5-6-7-8-9-24(31)28-19-25(32)30-29-18-20-10-16-23(17-11-20)34-26(33)21-12-14-22(27)15-13-21/h10-18H,2-9,19H2,1H3,(H,28,31)(H,30,32)/b29-18-
InChIKeyHXUSIXSRFGLWON-MIXAMLLLSA-N
MW530.46 g/mol
LogP5.38
Rot. Bonds14

About [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 6181750) has the molecular formula C26H32BrN3O4 and a molecular weight of 530.46 g/mol. Its IUPAC name is [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID6181750
Molecular FormulaC26H32BrN3O4
Molecular Weight530.46 g/mol
Exact Mass529.16
IUPAC Name[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCCCCCCCCCC(=O)NCC(=O)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H32BrN3O4/c1-2-3-4-5-6-7-8-9-24(31)28-19-25(32)30-29-18-20-10-16-23(17-11-20)34-26(33)21-12-14-22(27)15-13-21/h10-18H,2-9,19H2,1H3,(H,28,31)(H,30,32)/b29-18-
InChIKeyHXUSIXSRFGLWON-MIXAMLLLSA-N
XLogP5.38
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 55.38
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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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 6181750) is [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is CCCCCCCCCC(=O)NCC(=O)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is HXUSIXSRFGLWON-MIXAMLLLSA-N. The full InChI is InChI=1S/C26H32BrN3O4/c1-2-3-4-5-6-7-8-9-24(31)28-19-25(32)30-29-18-20-10-16-23(17-11-20)34-26(33)21-12-14-22(27)15-13-21/h10-18H,2-9,19H2,1H3,(H,28,31)(H,30,32)/b29-18-.
What are the key properties of [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 530.46 g/mol, XLogP of 5.38, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 6181750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).