4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid

C19H16N2O6 — CID 168557232

IUPAC4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)cc1
InChIInChI=1S/C19H16N2O6/c22-10-9-21-17(23)11-16(18(21)24)20-13-3-7-15(8-4-13)27-14-5-1-12(2-6-14)19(25)26/h1-8,11,20,22H,9-10H2,(H,25,26)
InChIKeyUSBDBRRBUGMSSA-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.83
Rot. Bonds7

About 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid

4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid (PubChem CID 168557232) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid
PubChem CID168557232
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)cc1
InChIInChI=1S/C19H16N2O6/c22-10-9-21-17(23)11-16(18(21)24)20-13-3-7-15(8-4-13)27-14-5-1-12(2-6-14)19(25)26/h1-8,11,20,22H,9-10H2,(H,25,26)
InChIKeyUSBDBRRBUGMSSA-UHFFFAOYSA-N
XLogP1.83
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-phenoxyphenyl)benzamide
CID 168560288
1-(2-hydroxyethyl)-3-[4-(3-methoxyphenoxy)anilino]pyrrole-2,5-dione
CID 168556374
1-(2-hydroxyethyl)-3-[4-(1-phenylethenyl)anilino]pyrrole-2,5-dione
CID 168557531
1-(2-hydroxyethyl)-3-(4-propan-2-yloxyanilino)pyrrole-2,5-dione
CID 168560112
propan-2-yl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556752
1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione
CID 168560103
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione
CID 168556758
3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559584
methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate
CID 168559044
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid
CID 168558825

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid?
The IUPAC name of 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid (CID 168557232) is 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid?
The canonical SMILES for 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)cc1.
What is the InChIKey of 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid?
The InChIKey is USBDBRRBUGMSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c22-10-9-21-17(23)11-16(18(21)24)20-13-3-7-15(8-4-13)27-14-5-1-12(2-6-14)19(25)26/h1-8,11,20,22H,9-10H2,(H,25,26).
What are the key properties of 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid?
4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid has a molecular weight of 368.35 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid is sourced from PubChem (CID 168557232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).