methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate

C19H17N3O6 — CID 168559044

IUPACmethyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Oc2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)c1
InChIInChI=1S/C19H17N3O6/c1-27-19(26)12-6-7-20-16(10-12)28-14-4-2-13(3-5-14)21-15-11-17(24)22(8-9-23)18(15)25/h2-7,10-11,21,23H,8-9H2,1H3
InChIKeyKSILAJAHNJCPOX-UHFFFAOYSA-N
MW383.36 g/mol
LogP1.32
Rot. Bonds7

About methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate

methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate (PubChem CID 168559044) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate
PubChem CID168559044
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Namemethyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Oc2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)c1
InChIInChI=1S/C19H17N3O6/c1-27-19(26)12-6-7-20-16(10-12)28-14-4-2-13(3-5-14)21-15-11-17(24)22(8-9-23)18(15)25/h2-7,10-11,21,23H,8-9H2,1H3
InChIKeyKSILAJAHNJCPOX-UHFFFAOYSA-N
XLogP1.32
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid
CID 168557232
1-(2-hydroxyethyl)-3-[4-(3-methoxyphenoxy)anilino]pyrrole-2,5-dione
CID 168556374
methyl 4-bromo-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168560511
1-(2-hydroxyethyl)-3-(4-propan-2-yloxyanilino)pyrrole-2,5-dione
CID 168560112
1-(2-hydroxyethyl)-3-[4-(pyridin-4-ylmethoxy)anilino]pyrrole-2,5-dione
CID 168558973
propan-2-yl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556752
methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate
CID 168556542
methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate
CID 168557681
1-(2-hydroxyethyl)-3-[4-(1-hydroxyethyl)anilino]pyrrole-2,5-dione
CID 168556530
3-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559042
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate (CID 168559044) is methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate is COC(=O)c1ccnc(Oc2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)c1.
What is the InChIKey of methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate?
The InChIKey is KSILAJAHNJCPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-27-19(26)12-6-7-20-16(10-12)28-14-4-2-13(3-5-14)21-15-11-17(24)22(8-9-23)18(15)25/h2-7,10-11,21,23H,8-9H2,1H3.
What are the key properties of methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate?
methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate has a molecular weight of 383.36 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate is sourced from PubChem (CID 168559044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).