methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate

C24H27BrFN3O6 — CID 3455819

IUPACmethyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(C=NNC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C24H27BrFN3O6/c1-5-34-19-11-15(10-17(25)22(19)35-13-20(30)33-4)12-27-29-24(32)21(14(2)3)28-23(31)16-8-6-7-9-18(16)26/h6-12,14,21H,5,13H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyRZBBOSMFJWQOOB-UHFFFAOYSA-N
MW552.40 g/mol
LogP3.44
Rot. Bonds11

About methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3455819) has the molecular formula C24H27BrFN3O6 and a molecular weight of 552.40 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3455819
Molecular FormulaC24H27BrFN3O6
Molecular Weight552.40 g/mol
Exact Mass551.11
IUPAC Namemethyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(C=NNC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C24H27BrFN3O6/c1-5-34-19-11-15(10-17(25)22(19)35-13-20(30)33-4)12-27-29-24(32)21(14(2)3)28-23(31)16-8-6-7-9-18(16)26/h6-12,14,21H,5,13H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyRZBBOSMFJWQOOB-UHFFFAOYSA-N
XLogP3.44
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.40
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 5160557
methyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5163046
N-[1-[(2Z)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 6148232
N-[1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 135606359
N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 4035360
N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 3878357
N-[1-[2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 3874102
N-[1-[2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3562687
ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3525796
methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5152750
methyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 4314853
N-[1-[2-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 4637319

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 3455819) is methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate is CCOc1cc(C=NNC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc(Br)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is RZBBOSMFJWQOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrFN3O6/c1-5-34-19-11-15(10-17(25)22(19)35-13-20(30)33-4)12-27-29-24(32)21(14(2)3)28-23(31)16-8-6-7-9-18(16)26/h6-12,14,21H,5,13H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 552.40 g/mol, XLogP of 3.44, 11 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-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3455819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).