[4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

C26H24BrN3O5 — CID 3350659

IUPAC[4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESCCCOc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccccc3Br)cc2)cc1
InChIInChI=1S/C26H24BrN3O5/c1-2-15-34-20-13-9-19(10-14-20)25(32)28-17-24(31)30-29-16-18-7-11-21(12-8-18)35-26(33)22-5-3-4-6-23(22)27/h3-14,16H,2,15,17H2,1H3,(H,28,32)(H,30,31)
InChIKeyRKKCSNLGDZPXIT-UHFFFAOYSA-N
MW538.40 g/mol
LogP4.34
Rot. Bonds10

About [4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

[4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (PubChem CID 3350659) has the molecular formula C26H24BrN3O5 and a molecular weight of 538.40 g/mol. Its IUPAC name is [4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
PubChem CID3350659
Molecular FormulaC26H24BrN3O5
Molecular Weight538.40 g/mol
Exact Mass537.09
IUPAC Name[4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESCCCOc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccccc3Br)cc2)cc1
InChIInChI=1S/C26H24BrN3O5/c1-2-15-34-20-13-9-19(10-14-20)25(32)28-17-24(31)30-29-16-18-7-11-21(12-8-18)35-26(33)22-5-3-4-6-23(22)27/h3-14,16H,2,15,17H2,1H3,(H,28,32)(H,30,31)
InChIKeyRKKCSNLGDZPXIT-UHFFFAOYSA-N
XLogP4.34
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.40
LogP ≤ 54.34
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-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3554092
[4-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6154527
N-[2-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 3351357
4-butoxy-N-[2-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6006672
2-methoxy-N-[2-oxo-2-[2-[(4-propoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 3400317
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4142908
[4-[(Z)-[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 6114048
[4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3717303
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
[4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3845056
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6298562
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3718143

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (CID 3350659) is [4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is CCCOc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccccc3Br)cc2)cc1.
What is the InChIKey of [4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The InChIKey is RKKCSNLGDZPXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O5/c1-2-15-34-20-13-9-19(10-14-20)25(32)28-17-24(31)30-29-16-18-7-11-21(12-8-18)35-26(33)22-5-3-4-6-23(22)27/h3-14,16H,2,15,17H2,1H3,(H,28,32)(H,30,31).
What are the key properties of [4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
[4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate has a molecular weight of 538.40 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 3350659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).