3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

C16H17ClFNO3 — CID 110580805

IUPAC3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCC(C)OCCCN1C(=O)C(Cl)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C16H17ClFNO3/c1-10(2)22-9-3-8-19-15(20)13(14(17)16(19)21)11-4-6-12(18)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyNMHPOKRWOZHANP-UHFFFAOYSA-N
MW325.77 g/mol
LogP2.96
Rot. Bonds6

About 3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (PubChem CID 110580805) has the molecular formula C16H17ClFNO3 and a molecular weight of 325.77 g/mol. Its IUPAC name is 3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
PubChem CID110580805
Molecular FormulaC16H17ClFNO3
Molecular Weight325.77 g/mol
Exact Mass325.09
IUPAC Name3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCC(C)OCCCN1C(=O)C(Cl)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C16H17ClFNO3/c1-10(2)22-9-3-8-19-15(20)13(14(17)16(19)21)11-4-6-12(18)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyNMHPOKRWOZHANP-UHFFFAOYSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110580816
3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110581858
3-(4-fluoroanilino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110594670
3-chloro-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584597
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110586332
3-chloro-1-(3-ethoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584216
3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569929
1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110544382
3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569924
3-(4-chlorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569919
3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110584735
3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584214

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (CID 110580805) is 3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is CC(C)OCCCN1C(=O)C(Cl)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The InChIKey is NMHPOKRWOZHANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO3/c1-10(2)22-9-3-8-19-15(20)13(14(17)16(19)21)11-4-6-12(18)7-5-11/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione has a molecular weight of 325.77 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110580805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).