ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

C32H31NO7 — CID 18852790

About ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18852790) has the molecular formula C32H31NO7 and a molecular weight of 541.60 g/mol. Its IUPAC name is ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18852790
• Molecular Formula: C32H31NO7
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.21
• IUPAC Name: ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• SMILES: CCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1OCC
• InChI: InChI=1S/C32H31NO7/c1-4-7-18-39-25-17-14-21(19-26(25)37-5-2)28-27-29(34)23-10-8-9-11-24(23)40-30(27)31(35)33(28)22-15-12-20(13-16-22)32(36)38-6-3/h8-17,19,28H,4-7,18H2,1-3H3
• InChIKey: IJUINQZXUYXVOB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 95.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
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 ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The IUPAC name of ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18852790) is ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The canonical SMILES for ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1OCC.

What is the InChIKey of ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The InChIKey is IJUINQZXUYXVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO7/c1-4-7-18-39-25-17-14-21(19-26(25)37-5-2)28-27-29(34)23-10-8-9-11-24(23)40-30(27)31(35)33(28)22-15-12-20(13-16-22)32(36)38-6-3/h8-17,19,28H,4-7,18H2,1-3H3.

What are the key properties of ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 541.60 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18852790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).