methyl 2-[4-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

C30H27NO7 — CID 108699194

About methyl 2-[4-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

methyl 2-[4-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108699194) has the molecular formula C30H27NO7 and a molecular weight of 513.55 g/mol. Its IUPAC name is methyl 2-[4-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108699194
• Molecular Formula: C30H27NO7
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.18
• IUPAC Name: methyl 2-[4-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2cccc(OC)c2)cc1
• InChI: InChI=1S/C30H27NO7/c1-36-23-7-3-5-20(17-23)27-26(28(33)21-10-13-24-19(16-21)6-4-14-38-24)29(34)30(35)31(27)22-11-8-18(9-12-22)15-25(32)37-2/h3,5,7-13,16-17,27,33H,4,6,14-15H2,1-2H3/b28-26-
• InChIKey: PKBYLDVXSIUMJQ-SGEDCAFJSA-N
• XLogP: 4.36
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl 2-[4-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108699194) is methyl 2-[4-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

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

The canonical SMILES for methyl 2-[4-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2cccc(OC)c2)cc1.

What is the InChIKey of methyl 2-[4-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The InChIKey is PKBYLDVXSIUMJQ-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H27NO7/c1-36-23-7-3-5-20(17-23)27-26(28(33)21-10-13-24-19(16-21)6-4-14-38-24)29(34)30(35)31(27)22-11-8-18(9-12-22)15-25(32)37-2/h3,5,7-13,16-17,27,33H,4,6,14-15H2,1-2H3/b28-26-.

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

methyl 2-[4-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 513.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108699194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).