(4S)-3'-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione

C26H21ClN4O5 — CID 26917835

About (4S)-3'-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione

(4S)-3'-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 26917835) has the molecular formula C26H21ClN4O5 and a molecular weight of 504.93 g/mol. Its IUPAC name is (4S)-3'-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

• Compound Name: (4S)-3'-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
• PubChem CID: 26917835
• Molecular Formula: C26H21ClN4O5
• Molecular Weight: 504.93 g/mol
• Exact Mass: 504.12
• IUPAC Name: (4S)-3'-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
• SMILES: O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1
• InChI: InChI=1S/C26H21ClN4O5/c27-17-9-7-16(8-10-17)19-14-20(22-6-3-12-35-22)31(29-19)23(32)15-30-24(33)26(28-25(30)34)11-13-36-21-5-2-1-4-18(21)26/h1-10,12,20H,11,13-15H2,(H,28,34)/t20-,26+/m1/s1
• InChIKey: RCJSIWUGWWCPHT-IBVKSMDESA-N
• XLogP: 3.84
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.93
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3'-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?

The IUPAC name of (4S)-3'-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione (CID 26917835) is (4S)-3'-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione.

What is the SMILES notation for (4S)-3'-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?

The canonical SMILES for (4S)-3'-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione is O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1.

What is the InChIKey of (4S)-3'-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?

The InChIKey is RCJSIWUGWWCPHT-IBVKSMDESA-N. The full InChI is InChI=1S/C26H21ClN4O5/c27-17-9-7-16(8-10-17)19-14-20(22-6-3-12-35-22)31(29-19)23(32)15-30-24(33)26(28-25(30)34)11-13-36-21-5-2-1-4-18(21)26/h1-10,12,20H,11,13-15H2,(H,28,34)/t20-,26+/m1/s1.

What are the key properties of (4S)-3'-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?

(4S)-3'-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 504.93 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3'-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 26917835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).