butyl 4-[7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

C35H36ClNO7 — CID 18853811

About butyl 4-[7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

butyl 4-[7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18853811) has the molecular formula C35H36ClNO7 and a molecular weight of 618.13 g/mol. Its IUPAC name is butyl 4-[7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18853811
• Molecular Formula: C35H36ClNO7
• Molecular Weight: 618.13 g/mol
• Exact Mass: 617.22
• IUPAC Name: butyl 4-[7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(OCCC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C35H36ClNO7/c1-5-7-17-43-35(40)22-8-12-25(13-9-22)37-31(23-10-14-28(29(19-23)41-6-2)42-18-16-21(3)4)30-32(38)26-20-24(36)11-15-27(26)44-33(30)34(37)39/h8-15,19-21,31H,5-7,16-18H2,1-4H3
• InChIKey: OKIWVGSUQNSHDH-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 95.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.13
LogP ≤ 5	7.98
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 butyl 4-[7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The IUPAC name of butyl 4-[7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18853811) is butyl 4-[7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

What is the SMILES notation for butyl 4-[7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The canonical SMILES for butyl 4-[7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(OCCC(C)C)c(OCC)c2)cc1.

What is the InChIKey of butyl 4-[7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The InChIKey is OKIWVGSUQNSHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClNO7/c1-5-7-17-43-35(40)22-8-12-25(13-9-22)37-31(23-10-14-28(29(19-23)41-6-2)42-18-16-21(3)4)30-32(38)26-20-24(36)11-15-27(26)44-33(30)34(37)39/h8-15,19-21,31H,5-7,16-18H2,1-4H3.

What are the key properties of butyl 4-[7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

butyl 4-[7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 618.13 g/mol, XLogP of 7.98, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18853811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).