2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C19H18BrFN2O5 — CID 126235371

IUPAC2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)c(Br)cc1OCC(=O)O
InChIInChI=1S/C19H18BrFN2O5/c1-2-27-16-8-13(15(20)9-17(16)28-11-19(25)26)10-22-23-18(24)7-12-3-5-14(21)6-4-12/h3-6,8-10H,2,7,11H2,1H3,(H,23,24)(H,25,26)/b22-10+
InChIKeyKUSLVUMOWHUDLV-LSHDLFTRSA-N
MW453.26 g/mol
LogP3.14
Rot. Bonds9

About 2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 126235371) has the molecular formula C19H18BrFN2O5 and a molecular weight of 453.26 g/mol. Its IUPAC name is 2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID126235371
Molecular FormulaC19H18BrFN2O5
Molecular Weight453.26 g/mol
Exact Mass452.04
IUPAC Name2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)c(Br)cc1OCC(=O)O
InChIInChI=1S/C19H18BrFN2O5/c1-2-27-16-8-13(15(20)9-17(16)28-11-19(25)26)10-22-23-18(24)7-12-3-5-14(21)6-4-12/h3-6,8-10H,2,7,11H2,1H3,(H,23,24)(H,25,26)/b22-10+
InChIKeyKUSLVUMOWHUDLV-LSHDLFTRSA-N
XLogP3.14
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.26
LogP ≤ 53.14
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

N-[(E)-(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126249707
2-[5-bromo-4-[(Z)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19655705
2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19578401
N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 137077195
N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126243474
N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126252327
2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3950319
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126227618
N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126023586
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 3558422
[(E)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]urea
CID 19617599
N-[(Z)-(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-ethoxyphenyl)acetamide
CID 137145842

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 126235371) is 2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is CCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)c(Br)cc1OCC(=O)O.
What is the InChIKey of 2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is KUSLVUMOWHUDLV-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H18BrFN2O5/c1-2-27-16-8-13(15(20)9-17(16)28-11-19(25)26)10-22-23-18(24)7-12-3-5-14(21)6-4-12/h3-6,8-10H,2,7,11H2,1H3,(H,23,24)(H,25,26)/b22-10+.
What are the key properties of 2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 453.26 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126235371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).