3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one

C24H24ClFN2O3 — CID 147934466

IUPAC3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
SMILESC=CC(=O)N1CC2CN(C(=O)CCc3cc(-c4ccc(F)cc4)c(Cl)cc3O)CC2C1
InChIInChI=1S/C24H24ClFN2O3/c1-2-23(30)27-11-17-13-28(14-18(17)12-27)24(31)8-5-16-9-20(21(25)10-22(16)29)15-3-6-19(26)7-4-15/h2-4,6-7,9-10,17-18,29H,1,5,8,11-14H2
InChIKeyIKNFRHUAVKVGIV-UHFFFAOYSA-N
MW442.92 g/mol
LogP3.89
Rot. Bonds5

About 3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one

3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one (PubChem CID 147934466) has the molecular formula C24H24ClFN2O3 and a molecular weight of 442.92 g/mol. Its IUPAC name is 3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
PubChem CID147934466
Molecular FormulaC24H24ClFN2O3
Molecular Weight442.92 g/mol
Exact Mass442.15
IUPAC Name3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
SMILESC=CC(=O)N1CC2CN(C(=O)CCc3cc(-c4ccc(F)cc4)c(Cl)cc3O)CC2C1
InChIInChI=1S/C24H24ClFN2O3/c1-2-23(30)27-11-17-13-28(14-18(17)12-27)24(31)8-5-16-9-20(21(25)10-22(16)29)15-3-6-19(26)7-4-15/h2-4,6-7,9-10,17-18,29H,1,5,8,11-14H2
InChIKeyIKNFRHUAVKVGIV-UHFFFAOYSA-N
XLogP3.89
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one?
The IUPAC name of 3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one (CID 147934466) is 3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one?
The canonical SMILES for 3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one is C=CC(=O)N1CC2CN(C(=O)CCc3cc(-c4ccc(F)cc4)c(Cl)cc3O)CC2C1.
What is the InChIKey of 3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one?
The InChIKey is IKNFRHUAVKVGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O3/c1-2-23(30)27-11-17-13-28(14-18(17)12-27)24(31)8-5-16-9-20(21(25)10-22(16)29)15-3-6-19(26)7-4-15/h2-4,6-7,9-10,17-18,29H,1,5,8,11-14H2.
What are the key properties of 3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one?
3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one has a molecular weight of 442.92 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 147934466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).