[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate

C18H17BrN2O4 — CID 5433767

IUPAC[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate
SMILESCOc1ccc(/C=N\NC(=O)c2ccc(Br)cc2)cc1COC(C)=O
InChIInChI=1S/C18H17BrN2O4/c1-12(22)25-11-15-9-13(3-8-17(15)24-2)10-20-21-18(23)14-4-6-16(19)7-5-14/h3-10H,11H2,1-2H3,(H,21,23)/b20-10-
InChIKeyGOPAONVOVWECHK-JMIUGGIZSA-N
MW405.25 g/mol
LogP3.28
Rot. Bonds6

About [5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate

[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate (PubChem CID 5433767) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is [5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate.

Molecular Properties

Compound Name[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate
PubChem CID5433767
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate
SMILESCOc1ccc(/C=N\NC(=O)c2ccc(Br)cc2)cc1COC(C)=O
InChIInChI=1S/C18H17BrN2O4/c1-12(22)25-11-15-9-13(3-8-17(15)24-2)10-20-21-18(23)14-4-6-16(19)7-5-14/h3-10H,11H2,1-2H3,(H,21,23)/b20-10-
InChIKeyGOPAONVOVWECHK-JMIUGGIZSA-N
XLogP3.28
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.28
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'}

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Related Compounds

4-bromo-N-[(Z)-(3-iodo-4-methoxyphenyl)methylideneamino]benzamide
CID 5339727
4-methoxy-N-[(Z)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]benzamide
CID 28776247
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 6873952
4-bromo-N-[(4-bromophenyl)methylideneamino]benzamide
CID 603280
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 7368869
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 4040779
4-methoxy-N-[(E)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]benzamide
CID 25237190
4-N-hydroxy-1-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 44507928
4-bromo-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 6907430
[4-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 6323018
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126271574

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate?
The IUPAC name of [5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate (CID 5433767) is [5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate.
What is the SMILES notation for [5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate?
The canonical SMILES for [5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate is COc1ccc(/C=N\NC(=O)c2ccc(Br)cc2)cc1COC(C)=O.
What is the InChIKey of [5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate?
The InChIKey is GOPAONVOVWECHK-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-12(22)25-11-15-9-13(3-8-17(15)24-2)10-20-21-18(23)14-4-6-16(19)7-5-14/h3-10H,11H2,1-2H3,(H,21,23)/b20-10-.
What are the key properties of [5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate?
[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate has a molecular weight of 405.25 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate is sourced from PubChem (CID 5433767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).