butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

C30H27NO7 — CID 18857599

About butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18857599) has the molecular formula C30H27NO7 and a molecular weight of 513.55 g/mol. Its IUPAC name is butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18857599
• Molecular Formula: C30H27NO7
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.18
• IUPAC Name: butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccc(O)c(OC)c2)cc1
• InChI: InChI=1S/C30H27NO7/c1-4-5-14-37-30(35)18-7-10-20(11-8-18)31-26(19-9-12-22(32)24(16-19)36-3)25-27(33)21-15-17(2)6-13-23(21)38-28(25)29(31)34/h6-13,15-16,26,32H,4-5,14H2,1-3H3
• InChIKey: BJQXYUYESMRBNG-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The IUPAC name of butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18857599) is butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

What is the SMILES notation for butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The canonical SMILES for butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccc(O)c(OC)c2)cc1.

What is the InChIKey of butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The InChIKey is BJQXYUYESMRBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO7/c1-4-5-14-37-30(35)18-7-10-20(11-8-18)31-26(19-9-12-22(32)24(16-19)36-3)25-27(33)21-15-17(2)6-13-23(21)38-28(25)29(31)34/h6-13,15-16,26,32H,4-5,14H2,1-3H3.

What are the key properties of butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 513.55 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18857599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).