ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate

C24H27BrClN3O5 — CID 4041554

IUPACethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)C(CC(C)C)NC(=O)c2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C24H27BrClN3O5/c1-4-33-22(30)14-34-21-10-5-16(12-19(21)25)13-27-29-24(32)20(11-15(2)3)28-23(31)17-6-8-18(26)9-7-17/h5-10,12-13,15,20H,4,11,14H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyVBONUJMBVHSHEF-UHFFFAOYSA-N
MW552.85 g/mol
LogP4.34
Rot. Bonds11

About ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 4041554) has the molecular formula C24H27BrClN3O5 and a molecular weight of 552.85 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID4041554
Molecular FormulaC24H27BrClN3O5
Molecular Weight552.85 g/mol
Exact Mass551.08
IUPAC Nameethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)C(CC(C)C)NC(=O)c2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C24H27BrClN3O5/c1-4-33-22(30)14-34-21-10-5-16(12-19(21)25)13-27-29-24(32)20(11-15(2)3)28-23(31)17-6-8-18(26)9-7-17/h5-10,12-13,15,20H,4,11,14H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyVBONUJMBVHSHEF-UHFFFAOYSA-N
XLogP4.34
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.85
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

N-[1-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 3515433
N-[1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 4661949
4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 5109361
ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3525796
4-chloro-N-[4-methyl-1-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1-oxopentan-2-yl]benzamide
CID 3394497
4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 4314856
4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 3962023
4-chloro-N-[4-methyl-1-oxo-1-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]pentan-2-yl]benzamide
CID 3526177
N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 3563079
methyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5163046
N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 6179235
4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 3599501

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 4041554) is ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(C=NNC(=O)C(CC(C)C)NC(=O)c2ccc(Cl)cc2)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is VBONUJMBVHSHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrClN3O5/c1-4-33-22(30)14-34-21-10-5-16(12-19(21)25)13-27-29-24(32)20(11-15(2)3)28-23(31)17-6-8-18(26)9-7-17/h5-10,12-13,15,20H,4,11,14H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 552.85 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 4041554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).