3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C20H19ClN2O4 — CID 168557854

IUPAC3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(Oc2ccc(NC3=CC(=O)N(CCO)C3=O)cc2Cl)c1
InChIInChI=1S/C20H19ClN2O4/c1-12-3-4-13(2)18(9-12)27-17-6-5-14(10-15(17)21)22-16-11-19(25)23(7-8-24)20(16)26/h3-6,9-11,22,24H,7-8H2,1-2H3
InChIKeyHYDPONQNWKZBNM-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.41
Rot. Bonds6

About 3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168557854) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is 3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168557854
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(Oc2ccc(NC3=CC(=O)N(CCO)C3=O)cc2Cl)c1
InChIInChI=1S/C20H19ClN2O4/c1-12-3-4-13(2)18(9-12)27-17-6-5-14(10-15(17)21)22-16-11-19(25)23(7-8-24)20(16)26/h3-6,9-11,22,24H,7-8H2,1-2H3
InChIKeyHYDPONQNWKZBNM-UHFFFAOYSA-N
XLogP3.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.41
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-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557623
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
CID 168556316
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
N-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide
CID 168558229
3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559648
6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid
CID 168560083
N-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylphenyl]acetamide
CID 168556139
3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557995
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-4-methylbenzamide
CID 168560087
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-2-methylpropanamide
CID 168557345

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168557854) is 3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is Cc1ccc(C)c(Oc2ccc(NC3=CC(=O)N(CCO)C3=O)cc2Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is HYDPONQNWKZBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-12-3-4-13(2)18(9-12)27-17-6-5-14(10-15(17)21)22-16-11-19(25)23(7-8-24)20(16)26/h3-6,9-11,22,24H,7-8H2,1-2H3.
What are the key properties of 3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 386.84 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168557854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).