2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid

C18H17BrN2O5 — CID 126207694

IUPAC2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cccc(/C=N/NC(=O)c2cccc(Br)c2)c1OCC(=O)O
InChIInChI=1S/C18H17BrN2O5/c1-2-25-15-8-4-6-13(17(15)26-11-16(22)23)10-20-21-18(24)12-5-3-7-14(19)9-12/h3-10H,2,11H2,1H3,(H,21,24)(H,22,23)/b20-10+
InChIKeyNJPOQXTXWFPSRL-KEBDBYFISA-N
MW421.25 g/mol
LogP3.08
Rot. Bonds8

About 2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid

2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid (PubChem CID 126207694) has the molecular formula C18H17BrN2O5 and a molecular weight of 421.25 g/mol. Its IUPAC name is 2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
PubChem CID126207694
Molecular FormulaC18H17BrN2O5
Molecular Weight421.25 g/mol
Exact Mass420.03
IUPAC Name2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cccc(/C=N/NC(=O)c2cccc(Br)c2)c1OCC(=O)O
InChIInChI=1S/C18H17BrN2O5/c1-2-25-15-8-4-6-13(17(15)26-11-16(22)23)10-20-21-18(24)12-5-3-7-14(19)9-12/h3-10H,2,11H2,1H3,(H,21,24)(H,22,23)/b20-10+
InChIKeyNJPOQXTXWFPSRL-KEBDBYFISA-N
XLogP3.08
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 53.08
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'}

Analyze 2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid 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

2-[2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 41168478
2-[2-ethoxy-6-[(phenylhydrazinylidene)methyl]phenoxy]acetic acid
CID 169382456
2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126324032
3-bromo-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5334858
3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135579634
2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126316247
2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 5154612
2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126320770
4-bromo-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 1356754
5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid
CID 126218575
3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide
CID 135590040
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506784

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid (CID 126207694) is 2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid is CCOc1cccc(/C=N/NC(=O)c2cccc(Br)c2)c1OCC(=O)O.
What is the InChIKey of 2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The InChIKey is NJPOQXTXWFPSRL-KEBDBYFISA-N. The full InChI is InChI=1S/C18H17BrN2O5/c1-2-25-15-8-4-6-13(17(15)26-11-16(22)23)10-20-21-18(24)12-5-3-7-14(19)9-12/h3-10H,2,11H2,1H3,(H,21,24)(H,22,23)/b20-10+.
What are the key properties of 2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid has a molecular weight of 421.25 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 126207694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).