methyl 3-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-phenylprop-2-enoate

C22H20N2O5 — CID 168560110

IUPACmethyl 3-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-phenylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(NC2=CC(=O)N(CCO)C2=O)cc1)c1ccccc1
InChIInChI=1S/C22H20N2O5/c1-29-22(28)18(16-5-3-2-4-6-16)13-15-7-9-17(10-8-15)23-19-14-20(26)24(11-12-25)21(19)27/h2-10,13-14,23,25H,11-12H2,1H3
InChIKeyRDCIUZLBSNQROX-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.06
Rot. Bonds7

About methyl 3-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-phenylprop-2-enoate

methyl 3-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-phenylprop-2-enoate (PubChem CID 168560110) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl 3-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-phenylprop-2-enoate
PubChem CID168560110
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Namemethyl 3-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-phenylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(NC2=CC(=O)N(CCO)C2=O)cc1)c1ccccc1
InChIInChI=1S/C22H20N2O5/c1-29-22(28)18(16-5-3-2-4-6-16)13-15-7-9-17(10-8-15)23-19-14-20(26)24(11-12-25)21(19)27/h2-10,13-14,23,25H,11-12H2,1H3
InChIKeyRDCIUZLBSNQROX-UHFFFAOYSA-N
XLogP2.06
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
1-(2-hydroxyethyl)-3-[4-(1-phenylethenyl)anilino]pyrrole-2,5-dione
CID 168557531
4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid
CID 168557232
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-4-methylbenzamide
CID 168560087
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-phenylethyl)benzamide
CID 168560843
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid
CID 168558825
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-phenoxyphenyl)benzamide
CID 168560288
3-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]prop-2-enoic acid
CID 168559932
methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
CID 102281008
hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168557524
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 168560390

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-phenylprop-2-enoate?
The IUPAC name of methyl 3-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-phenylprop-2-enoate (CID 168560110) is methyl 3-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-phenylprop-2-enoate.
What is the SMILES notation for methyl 3-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-phenylprop-2-enoate?
The canonical SMILES for methyl 3-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-phenylprop-2-enoate is COC(=O)C(=Cc1ccc(NC2=CC(=O)N(CCO)C2=O)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-phenylprop-2-enoate?
The InChIKey is RDCIUZLBSNQROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-29-22(28)18(16-5-3-2-4-6-16)13-15-7-9-17(10-8-15)23-19-14-20(26)24(11-12-25)21(19)27/h2-10,13-14,23,25H,11-12H2,1H3.
What are the key properties of methyl 3-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-phenylprop-2-enoate?
methyl 3-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-phenylprop-2-enoate has a molecular weight of 392.41 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-phenylprop-2-enoate is sourced from PubChem (CID 168560110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).