3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione

C25H21ClFN3O4 — CID 42980717

IUPAC3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
SMILESCc1cc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)c(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H21ClFN3O4/c1-14-11-17(15(2)30(14)16-7-8-20(27)19(26)12-16)21(31)13-29-23(32)25(28-24(29)33)9-10-34-22-6-4-3-5-18(22)25/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,33)
InChIKeyULRWSQOXFCLEKV-UHFFFAOYSA-N
MW481.91 g/mol
LogP4.30
Rot. Bonds4

About 3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione

3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 42980717) has the molecular formula C25H21ClFN3O4 and a molecular weight of 481.91 g/mol. Its IUPAC name is 3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
PubChem CID42980717
Molecular FormulaC25H21ClFN3O4
Molecular Weight481.91 g/mol
Exact Mass481.12
IUPAC Name3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
SMILESCc1cc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)c(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H21ClFN3O4/c1-14-11-17(15(2)30(14)16-7-8-20(27)19(26)12-16)21(31)13-29-23(32)25(28-24(29)33)9-10-34-22-6-4-3-5-18(22)25/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,33)
InChIKeyULRWSQOXFCLEKV-UHFFFAOYSA-N
XLogP4.30
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 42986364
(4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 40862390
3'-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 42986361
3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55304566
(3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 2110336
(3R)-3'-[2-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 41084068
(4S)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 2413694
3'-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 4878011
(4R)-3'-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 25480350
3'-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 4784203
3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 9465783
2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)acetic acid
CID 3761688

Frequently Asked Questions

What is the IUPAC name of 3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione (CID 42980717) is 3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione is Cc1cc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)c(C)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?
The InChIKey is ULRWSQOXFCLEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O4/c1-14-11-17(15(2)30(14)16-7-8-20(27)19(26)12-16)21(31)13-29-23(32)25(28-24(29)33)9-10-34-22-6-4-3-5-18(22)25/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,33).
What are the key properties of 3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?
3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 481.91 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 42980717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).