tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate

C20H21BrN2O4 — CID 3937671

IUPACtert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C=NNC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H21BrN2O4/c1-20(2,3)27-18(24)13-26-17-10-4-14(5-11-17)12-22-23-19(25)15-6-8-16(21)9-7-15/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyHCNMJUDFHMAWMS-UHFFFAOYSA-N
MW433.30 g/mol
LogP3.93
Rot. Bonds6

About tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate

tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3937671) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3937671
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Nametert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C=NNC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H21BrN2O4/c1-20(2,3)27-18(24)13-26-17-10-4-14(5-11-17)12-22-23-19(25)15-6-8-16(21)9-7-15/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyHCNMJUDFHMAWMS-UHFFFAOYSA-N
XLogP3.93
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromophenyl)methylideneamino]-4-prop-2-enoxybenzamide
CID 4925636
methyl 2-[4-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 94833156
4-bromo-N-[(4-bromophenyl)methylideneamino]benzamide
CID 603280
N-[(4-bromophenyl)methylideneamino]-4-hexoxybenzamide
CID 4930486
N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-bromobenzamide
CID 92850574
2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 9466108
tert-butyl 2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3791292
4-[(4-bromophenyl)methoxy]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 136845072
methyl 2-[4-[(E)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 133169409
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
N-[(4-tert-butylphenyl)methylideneamino]-4-ethoxybenzamide
CID 4132757
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 21379709

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate (CID 3937671) is tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(C=NNC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is HCNMJUDFHMAWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-20(2,3)27-18(24)13-26-17-10-4-14(5-11-17)12-22-23-19(25)15-6-8-16(21)9-7-15/h4-12H,13H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 433.30 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3937671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).