3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

C16H18ClNO4 — CID 110581858

IUPAC3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCC(C)OCCCN1C(=O)C(O)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H18ClNO4/c1-10(2)22-9-3-8-18-15(20)13(14(19)16(18)21)11-4-6-12(17)7-5-11/h4-7,10,19H,3,8-9H2,1-2H3
InChIKeyXESWTGUVRIEZJE-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.79
Rot. Bonds6

About 3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (PubChem CID 110581858) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
PubChem CID110581858
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCC(C)OCCCN1C(=O)C(O)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H18ClNO4/c1-10(2)22-9-3-8-18-15(20)13(14(19)16(18)21)11-4-6-12(17)7-5-11/h4-7,10,19H,3,8-9H2,1-2H3
InChIKeyXESWTGUVRIEZJE-UHFFFAOYSA-N
XLogP2.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (CID 110581858) is 3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is CC(C)OCCCN1C(=O)C(O)=C(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The InChIKey is XESWTGUVRIEZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-10(2)22-9-3-8-18-15(20)13(14(19)16(18)21)11-4-6-12(17)7-5-11/h4-7,10,19H,3,8-9H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione has a molecular weight of 323.78 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110581858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).