2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid

C17H14BrClN2O5 — CID 17245268

IUPAC2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2Br)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C17H14BrClN2O5/c1-25-14-7-10(6-13(19)16(14)26-9-15(22)23)8-20-21-17(24)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,21,24)(H,22,23)/b20-8+
InChIKeyDTTRNZNKWYWOFV-DNTJNYDQSA-N
MW441.67 g/mol
LogP3.34
Rot. Bonds7

About 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid

2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid (PubChem CID 17245268) has the molecular formula C17H14BrClN2O5 and a molecular weight of 441.67 g/mol. Its IUPAC name is 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
PubChem CID17245268
Molecular FormulaC17H14BrClN2O5
Molecular Weight441.67 g/mol
Exact Mass439.98
IUPAC Name2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2Br)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C17H14BrClN2O5/c1-25-14-7-10(6-13(19)16(14)26-9-15(22)23)8-20-21-17(24)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,21,24)(H,22,23)/b20-8+
InChIKeyDTTRNZNKWYWOFV-DNTJNYDQSA-N
XLogP3.34
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.67
LogP ≤ 53.34
H-Bond Donors ≤ 52
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

2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 17245447
2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 1283223
2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 3950400
2-[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126201965
methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 124537111
2-chloro-N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 9016258
2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126266876
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 17245455
2-[2-chloro-6-methoxy-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]acetic acid
CID 126270328
2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126377695
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 19617941
ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 19061100

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid (CID 17245268) is 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid is COc1cc(/C=N/NC(=O)c2ccccc2Br)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid?
The InChIKey is DTTRNZNKWYWOFV-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H14BrClN2O5/c1-25-14-7-10(6-13(19)16(14)26-9-15(22)23)8-20-21-17(24)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,21,24)(H,22,23)/b20-8+.
What are the key properties of 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid?
2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid has a molecular weight of 441.67 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 17245268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).