butyl 4-[1-[4-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

C32H30N2O7 — CID 18857225

About butyl 4-[1-[4-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

butyl 4-[1-[4-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18857225) has the molecular formula C32H30N2O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is butyl 4-[1-[4-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[1-[4-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18857225
• Molecular Formula: C32H30N2O7
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.21
• IUPAC Name: butyl 4-[1-[4-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc(OCC(N)=O)cc2)cc1
• InChI: InChI=1S/C32H30N2O7/c1-4-5-14-39-32(38)21-6-10-22(11-7-21)34-28(20-8-12-23(13-9-20)40-17-26(33)35)27-29(36)24-15-18(2)19(3)16-25(24)41-30(27)31(34)37/h6-13,15-16,28H,4-5,14,17H2,1-3H3,(H2,33,35)
• InChIKey: DMFOGGPCQXRUQN-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 129.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	4.98
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-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The IUPAC name of butyl 4-[1-[4-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18857225) is butyl 4-[1-[4-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

What is the SMILES notation for butyl 4-[1-[4-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The canonical SMILES for butyl 4-[1-[4-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc(OCC(N)=O)cc2)cc1.

What is the InChIKey of butyl 4-[1-[4-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The InChIKey is DMFOGGPCQXRUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O7/c1-4-5-14-39-32(38)21-6-10-22(11-7-21)34-28(20-8-12-23(13-9-20)40-17-26(33)35)27-29(36)24-15-18(2)19(3)16-25(24)41-30(27)31(34)37/h6-13,15-16,28H,4-5,14,17H2,1-3H3,(H2,33,35).

What are the key properties of butyl 4-[1-[4-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

butyl 4-[1-[4-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 554.60 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[1-[4-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18857225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).