[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C25H22BrN3O5 — CID 3874533

IUPAC[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)CNC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C25H22BrN3O5/c1-16-4-3-5-18(12-16)24(31)27-15-23(30)29-28-14-19-13-20(26)8-11-22(19)34-25(32)17-6-9-21(33-2)10-7-17/h3-14H,15H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyDSCWBQDFIRNXLC-UHFFFAOYSA-N
MW524.37 g/mol
LogP3.87
Rot. Bonds8

About [4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 3874533) has the molecular formula C25H22BrN3O5 and a molecular weight of 524.37 g/mol. Its IUPAC name is [4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID3874533
Molecular FormulaC25H22BrN3O5
Molecular Weight524.37 g/mol
Exact Mass523.07
IUPAC Name[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)CNC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C25H22BrN3O5/c1-16-4-3-5-18(12-16)24(31)27-15-23(30)29-28-14-19-13-20(26)8-11-22(19)34-25(32)17-6-9-21(33-2)10-7-17/h3-14H,15H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyDSCWBQDFIRNXLC-UHFFFAOYSA-N
XLogP3.87
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3727166
[4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060688
[4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4173610
[4-bromo-2-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5165138
[3-benzoyloxy-4-[(Z)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6008323
[4-bromo-2-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6012869
N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methoxybenzamide
CID 5178952
[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3748834
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3457910
[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003370
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3823880
[4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6030700

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 3874533) is [4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)CNC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of [4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is DSCWBQDFIRNXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O5/c1-16-4-3-5-18(12-16)24(31)27-15-23(30)29-28-14-19-13-20(26)8-11-22(19)34-25(32)17-6-9-21(33-2)10-7-17/h3-14H,15H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of [4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 524.37 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 3874533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).