methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate

C23H26BrN3O7 — CID 4536340

IUPACmethyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(C=NNC(=O)CCNC(=O)c2ccc(OC)cc2)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C23H26BrN3O7/c1-4-33-19-12-15(11-18(24)22(19)34-14-21(29)32-3)13-26-27-20(28)9-10-25-23(30)16-5-7-17(31-2)8-6-16/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,25,30)(H,27,28)
InChIKeyWQXBMHDKQJXNCN-UHFFFAOYSA-N
MW536.38 g/mol
LogP2.68
Rot. Bonds12

About methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate (PubChem CID 4536340) has the molecular formula C23H26BrN3O7 and a molecular weight of 536.38 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
PubChem CID4536340
Molecular FormulaC23H26BrN3O7
Molecular Weight536.38 g/mol
Exact Mass535.10
IUPAC Namemethyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(C=NNC(=O)CCNC(=O)c2ccc(OC)cc2)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C23H26BrN3O7/c1-4-33-19-12-15(11-18(24)22(19)34-14-21(29)32-3)13-26-27-20(28)9-10-25-23(30)16-5-7-17(31-2)8-6-16/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,25,30)(H,27,28)
InChIKeyWQXBMHDKQJXNCN-UHFFFAOYSA-N
XLogP2.68
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 5000295
methyl 2-[2-methoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 3532553
methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5236397
N-[3-[2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 4546110
N-[3-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3453383
N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3268350
methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126198692
methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5152750
methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126191355
N-[3-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 5003395
methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4664861
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126172893

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate (CID 4536340) is methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate is CCOc1cc(C=NNC(=O)CCNC(=O)c2ccc(OC)cc2)cc(Br)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is WQXBMHDKQJXNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O7/c1-4-33-19-12-15(11-18(24)22(19)34-14-21(29)32-3)13-26-27-20(28)9-10-25-23(30)16-5-7-17(31-2)8-6-16/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,25,30)(H,27,28).
What are the key properties of methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 536.38 g/mol, XLogP of 2.68, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 4536340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).