2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

C21H21BrN2O6 — CID 126316247

IUPAC2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCC(=O)O)cc1OCC
InChIInChI=1S/C21H21BrN2O6/c1-3-9-29-18-7-5-14(11-19(18)28-4-2)21(27)24-23-12-15-10-16(22)6-8-17(15)30-13-20(25)26/h3,5-8,10-12H,1,4,9,13H2,2H3,(H,24,27)(H,25,26)/b23-12+
InChIKeyQFSVDWHRJVILFN-FSJBWODESA-N
MW477.31 g/mol
LogP3.64
Rot. Bonds11

About 2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 126316247) has the molecular formula C21H21BrN2O6 and a molecular weight of 477.31 g/mol. Its IUPAC name is 2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID126316247
Molecular FormulaC21H21BrN2O6
Molecular Weight477.31 g/mol
Exact Mass476.06
IUPAC Name2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCC(=O)O)cc1OCC
InChIInChI=1S/C21H21BrN2O6/c1-3-9-29-18-7-5-14(11-19(18)28-4-2)21(27)24-23-12-15-10-16(22)6-8-17(15)30-13-20(25)26/h3,5-8,10-12H,1,4,9,13H2,2H3,(H,24,27)(H,25,26)/b23-12+
InChIKeyQFSVDWHRJVILFN-FSJBWODESA-N
XLogP3.64
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126321514
2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126324032
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 137160331
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126318733
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126274129
N-[(E)-[2-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126329120
2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126207694
[4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126326869
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 137045325
2-[2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 41168478
N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 51391605
3-ethoxy-4-prop-2-enoxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 126336930

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 126316247) is 2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCC(=O)O)cc1OCC.
What is the InChIKey of 2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is QFSVDWHRJVILFN-FSJBWODESA-N. The full InChI is InChI=1S/C21H21BrN2O6/c1-3-9-29-18-7-5-14(11-19(18)28-4-2)21(27)24-23-12-15-10-16(22)6-8-17(15)30-13-20(25)26/h3,5-8,10-12H,1,4,9,13H2,2H3,(H,24,27)(H,25,26)/b23-12+.
What are the key properties of 2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 477.31 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126316247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).