(4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C27H31NO5 — CID 108621320

About (4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108621320) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108621320
• Molecular Formula: C27H31NO5
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.22
• IUPAC Name: (4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C27H31NO5/c1-4-5-14-28-24(18-8-11-21(12-9-18)33-17(2)3)23(26(30)27(28)31)25(29)20-10-13-22-19(16-20)7-6-15-32-22/h8-13,16-17,24,29H,4-7,14-15H2,1-3H3/b25-23-
• InChIKey: DSRVNSWHEFSKOO-BZZOAKBMSA-N
• XLogP: 5.02
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108621320) is (4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1ccc(OC(C)C)cc1.

What is the InChIKey of (4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is DSRVNSWHEFSKOO-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H31NO5/c1-4-5-14-28-24(18-8-11-21(12-9-18)33-17(2)3)23(26(30)27(28)31)25(29)20-10-13-22-19(16-20)7-6-15-32-22/h8-13,16-17,24,29H,4-7,14-15H2,1-3H3/b25-23-.

What are the key properties of (4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 449.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108621320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).