3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C18H15ClN2O4 — CID 168556958

IUPAC3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(Cl)ccc2Oc2ccccc2)C(=O)N1CCO
InChIInChI=1S/C18H15ClN2O4/c19-12-6-7-16(25-13-4-2-1-3-5-13)14(10-12)20-15-11-17(23)21(8-9-22)18(15)24/h1-7,10-11,20,22H,8-9H2
InChIKeyMRYRPXTVJATTGJ-UHFFFAOYSA-N
MW358.78 g/mol
LogP2.79
Rot. Bonds6

About 3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168556958) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is 3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168556958
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(Cl)ccc2Oc2ccccc2)C(=O)N1CCO
InChIInChI=1S/C18H15ClN2O4/c19-12-6-7-16(25-13-4-2-1-3-5-13)14(10-12)20-15-11-17(23)21(8-9-22)18(15)24/h1-7,10-11,20,22H,8-9H2
InChIKeyMRYRPXTVJATTGJ-UHFFFAOYSA-N
XLogP2.79
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560638
3-[5-fluoro-2-(4-methoxyphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559093
3-[4-chloro-2-(hydroxymethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559789
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-phenoxyphenyl)benzamide
CID 168560288
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558343
N-(5-chloro-2-phenoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 3512680
1-(2-hydroxyethyl)-3-[4-(3-methoxyphenoxy)anilino]pyrrole-2,5-dione
CID 168556374
4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid
CID 168557232
[4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate
CID 168557775
3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556457
3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559584

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168556958) is 3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2cc(Cl)ccc2Oc2ccccc2)C(=O)N1CCO.
What is the InChIKey of 3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is MRYRPXTVJATTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c19-12-6-7-16(25-13-4-2-1-3-5-13)14(10-12)20-15-11-17(23)21(8-9-22)18(15)24/h1-7,10-11,20,22H,8-9H2.
What are the key properties of 3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 358.78 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168556958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).