ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate

C24H27BrClN3O6 — CID 3525796

IUPACethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)cc1OC
InChIInChI=1S/C24H27BrClN3O6/c1-5-34-20(30)13-35-22-18(25)10-15(11-19(22)33-4)12-27-29-24(32)21(14(2)3)28-23(31)16-6-8-17(26)9-7-16/h6-12,14,21H,5,13H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyVWXZZJLSHYOARC-UHFFFAOYSA-N
MW568.85 g/mol
LogP3.96
Rot. Bonds11

About ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate

ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 3525796) has the molecular formula C24H27BrClN3O6 and a molecular weight of 568.85 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
PubChem CID3525796
Molecular FormulaC24H27BrClN3O6
Molecular Weight568.85 g/mol
Exact Mass567.08
IUPAC Nameethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)cc1OC
InChIInChI=1S/C24H27BrClN3O6/c1-5-34-20(30)13-35-22-18(25)10-15(11-19(22)33-4)12-27-29-24(32)21(14(2)3)28-23(31)16-6-8-17(26)9-7-16/h6-12,14,21H,5,13H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyVWXZZJLSHYOARC-UHFFFAOYSA-N
XLogP3.96
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.85
LogP ≤ 53.96
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'}

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Related Compounds

ethyl 2-[2-bromo-4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3312045
methyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5163046
ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate
CID 3620505
N-[1-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 3520007
N-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 6079929
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 135683441
N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 6179235
N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 3498479
4-chloro-N-[1-[2-[(3-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3255247
N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4034931
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-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3708079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate (CID 3525796) is ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Br)cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)cc1OC.
What is the InChIKey of ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The InChIKey is VWXZZJLSHYOARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrClN3O6/c1-5-34-20(30)13-35-22-18(25)10-15(11-19(22)33-4)12-27-29-24(32)21(14(2)3)28-23(31)16-6-8-17(26)9-7-16/h6-12,14,21H,5,13H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 568.85 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 3525796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).