4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate

C17H16BrN2O4- — CID 9013303

IUPAC4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate
SMILESCCOc1c(Br)cc(/C=N\Nc2ccc(C(=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H17BrN2O4/c1-3-24-16-14(18)8-11(9-15(16)23-2)10-19-20-13-6-4-12(5-7-13)17(21)22/h4-10,20H,3H2,1-2H3,(H,21,22)/p-1/b19-10-
InChIKeyNPTLKQUYBRTKNH-GRSHGNNSSA-M
MW392.23 g/mol
LogP2.67
Rot. Bonds7

About 4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate

4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate (PubChem CID 9013303) has the molecular formula C17H16BrN2O4- and a molecular weight of 392.23 g/mol. Its IUPAC name is 4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate
PubChem CID9013303
Molecular FormulaC17H16BrN2O4-
Molecular Weight392.23 g/mol
Exact Mass391.03
IUPAC Name4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate
SMILESCCOc1c(Br)cc(/C=N\Nc2ccc(C(=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H17BrN2O4/c1-3-24-16-14(18)8-11(9-15(16)23-2)10-19-20-13-6-4-12(5-7-13)17(21)22/h4-10,20H,3H2,1-2H3,(H,21,22)/p-1/b19-10-
InChIKeyNPTLKQUYBRTKNH-GRSHGNNSSA-M
XLogP2.67
TPSA82.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 52.67
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841167
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline
CID 110506158
6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505773
4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 171987175
methyl 2-[2-bromo-6-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383445
4-[(2Z)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9012927
2-bromo-6-ethoxy-4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]phenol
CID 136786911
3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7971833
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148844
N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline
CID 7971829
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126320857
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 93066684

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate?
The IUPAC name of 4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate (CID 9013303) is 4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate.
What is the SMILES notation for 4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate?
The canonical SMILES for 4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate is CCOc1c(Br)cc(/C=N\Nc2ccc(C(=O)[O-])cc2)cc1OC.
What is the InChIKey of 4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate?
The InChIKey is NPTLKQUYBRTKNH-GRSHGNNSSA-M. The full InChI is InChI=1S/C17H17BrN2O4/c1-3-24-16-14(18)8-11(9-15(16)23-2)10-19-20-13-6-4-12(5-7-13)17(21)22/h4-10,20H,3H2,1-2H3,(H,21,22)/p-1/b19-10-.
What are the key properties of 4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate?
4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate has a molecular weight of 392.23 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate is sourced from PubChem (CID 9013303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).