methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate

C21H21BrFN3O6 — CID 5152750

IUPACmethyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2F)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C21H21BrFN3O6/c1-3-31-17-9-13(8-14(22)21(17)32-12-20(29)30-2)11-24-26-19(28)10-18(27)25-16-7-5-4-6-15(16)23/h4-9,11H,3,10,12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyPODSBLMYPTUSHR-UHFFFAOYSA-N
MW510.32 g/mol
LogP3.02
Rot. Bonds10

About methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 5152750) has the molecular formula C21H21BrFN3O6 and a molecular weight of 510.32 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID5152750
Molecular FormulaC21H21BrFN3O6
Molecular Weight510.32 g/mol
Exact Mass509.06
IUPAC Namemethyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2F)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C21H21BrFN3O6/c1-3-31-17-9-13(8-14(22)21(17)32-12-20(29)30-2)11-24-26-19(28)10-18(27)25-16-7-5-4-6-15(16)23/h4-9,11H,3,10,12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyPODSBLMYPTUSHR-UHFFFAOYSA-N
XLogP3.02
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4664861
ethyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4566592
methyl 2-[2-bromo-4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5233149
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3634457
ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3966983
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540
N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 4255689
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4552936
N'-[(Z)-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126163140
ethyl 2-[4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3990282
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5040782

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 5152750) is methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate is CCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2F)cc(Br)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is PODSBLMYPTUSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O6/c1-3-31-17-9-13(8-14(22)21(17)32-12-20(29)30-2)11-24-26-19(28)10-18(27)25-16-7-5-4-6-15(16)23/h4-9,11H,3,10,12H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 510.32 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 5152750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).