(4Z)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

C30H31ClN2O5 — CID 108705955

About (4Z)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108705955) has the molecular formula C30H31ClN2O5 and a molecular weight of 535.04 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108705955
• Molecular Formula: C30H31ClN2O5
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.19
• IUPAC Name: (4Z)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)C)c3)C2c2ccc(N(C)C)cc2)cc1Cl
• InChI: InChI=1S/C30H31ClN2O5/c1-17(2)22-15-19(9-13-24(22)37-5)28(34)26-27(18-7-10-20(11-8-18)32(3)4)33(30(36)29(26)35)21-12-14-25(38-6)23(31)16-21/h7-17,27,34H,1-6H3/b28-26-
• InChIKey: GDUNCMBERLZNDR-SGEDCAFJSA-N
• XLogP: 6.17
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	6.17
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)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108705955) is (4Z)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)C)c3)C2c2ccc(N(C)C)cc2)cc1Cl.

What is the InChIKey of (4Z)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is GDUNCMBERLZNDR-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H31ClN2O5/c1-17(2)22-15-19(9-13-24(22)37-5)28(34)26-27(18-7-10-20(11-8-18)32(3)4)33(30(36)29(26)35)21-12-14-25(38-6)23(31)16-21/h7-17,27,34H,1-6H3/b28-26-.

What are the key properties of (4Z)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

(4Z)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 535.04 g/mol, XLogP of 6.17, 7 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)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108705955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).