(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

C29H27ClN2O5 — CID 108705992

About (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (PubChem CID 108705992) has the molecular formula C29H27ClN2O5 and a molecular weight of 519.00 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108705992
• Molecular Formula: C29H27ClN2O5
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.16
• IUPAC Name: (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2ccc(N(C)C)cc2)cc1Cl
• InChI: InChI=1S/C29H27ClN2O5/c1-31(2)20-9-6-17(7-10-20)26-25(27(33)19-8-12-23-18(15-19)5-4-14-37-23)28(34)29(35)32(26)21-11-13-24(36-3)22(30)16-21/h6-13,15-16,26,33H,4-5,14H2,1-3H3/b27-25-
• InChIKey: RIPNYDSIVPTOIP-RFBIWTDZSA-N
• XLogP: 5.37
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-chloro-4-methoxyphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (CID 108705992) is (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2ccc(N(C)C)cc2)cc1Cl.

What is the InChIKey of (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The InChIKey is RIPNYDSIVPTOIP-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H27ClN2O5/c1-31(2)20-9-6-17(7-10-20)26-25(27(33)19-8-12-23-18(15-19)5-4-14-37-23)28(34)29(35)32(26)21-11-13-24(36-3)22(30)16-21/h6-13,15-16,26,33H,4-5,14H2,1-3H3/b27-25-.

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

(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione has a molecular weight of 519.00 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108705992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).