methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate

C21H19BrN2O6 — CID 168559553

IUPACmethyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(Br)c(NC2=CC(=O)N(CCO)C2=O)c(OCc2ccccc2)c1
InChIInChI=1S/C21H19BrN2O6/c1-29-21(28)14-9-15(22)19(17(10-14)30-12-13-5-3-2-4-6-13)23-16-11-18(26)24(7-8-25)20(16)27/h2-6,9-11,23,25H,7-8,12H2,1H3
InChIKeyWOCHBZQLQVGAEC-UHFFFAOYSA-N
MW475.30 g/mol
LogP2.47
Rot. Bonds8

About methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate

methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate (PubChem CID 168559553) has the molecular formula C21H19BrN2O6 and a molecular weight of 475.30 g/mol. Its IUPAC name is methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate
PubChem CID168559553
Molecular FormulaC21H19BrN2O6
Molecular Weight475.30 g/mol
Exact Mass474.04
IUPAC Namemethyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(Br)c(NC2=CC(=O)N(CCO)C2=O)c(OCc2ccccc2)c1
InChIInChI=1S/C21H19BrN2O6/c1-29-21(28)14-9-15(22)19(17(10-14)30-12-13-5-3-2-4-6-13)23-16-11-18(26)24(7-8-25)20(16)27/h2-6,9-11,23,25H,7-8,12H2,1H3
InChIKeyWOCHBZQLQVGAEC-UHFFFAOYSA-N
XLogP2.47
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate with MolForge

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Related Compounds

methyl 4-bromo-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168560511
3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556527
methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168559957
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate
CID 168638405
methyl 4-azido-3-bromo-5-phenylmethoxybenzoate
CID 169325430
1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione
CID 168560103
methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 18973794
3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde
CID 168557094
3-(4-fluoro-2,6-dimethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559595
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate?
The IUPAC name of methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate (CID 168559553) is methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate.
What is the SMILES notation for methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate?
The canonical SMILES for methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate is COC(=O)c1cc(Br)c(NC2=CC(=O)N(CCO)C2=O)c(OCc2ccccc2)c1.
What is the InChIKey of methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate?
The InChIKey is WOCHBZQLQVGAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O6/c1-29-21(28)14-9-15(22)19(17(10-14)30-12-13-5-3-2-4-6-13)23-16-11-18(26)24(7-8-25)20(16)27/h2-6,9-11,23,25H,7-8,12H2,1H3.
What are the key properties of methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate?
methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate has a molecular weight of 475.30 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate is sourced from PubChem (CID 168559553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).