prop-2-enyl 2-[1-(4-butoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C32H32N2O7S — CID 4708028

About prop-2-enyl 2-[1-(4-butoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[1-(4-butoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708028) has the molecular formula C32H32N2O7S and a molecular weight of 588.68 g/mol. Its IUPAC name is prop-2-enyl 2-[1-(4-butoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[1-(4-butoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708028
• Molecular Formula: C32H32N2O7S
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.19
• IUPAC Name: prop-2-enyl 2-[1-(4-butoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc(OCCCC)c(OC)c2)nc1C
• InChI: InChI=1S/C32H32N2O7S/c1-7-9-13-39-22-11-10-20(16-24(22)38-6)26-25-27(35)21-14-17(3)18(4)15-23(21)41-28(25)30(36)34(26)32-33-19(5)29(42-32)31(37)40-12-8-2/h8,10-11,14-16,26H,2,7,9,12-13H2,1,3-6H3
• InChIKey: LWXCVXKQBRLHFY-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 108.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[1-(4-butoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[1-(4-butoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708028) is prop-2-enyl 2-[1-(4-butoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[1-(4-butoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[1-(4-butoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc(OCCCC)c(OC)c2)nc1C.

What is the InChIKey of prop-2-enyl 2-[1-(4-butoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is LWXCVXKQBRLHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O7S/c1-7-9-13-39-22-11-10-20(16-24(22)38-6)26-25-27(35)21-14-17(3)18(4)15-23(21)41-28(25)30(36)34(26)32-33-19(5)29(42-32)31(37)40-12-8-2/h8,10-11,14-16,26H,2,7,9,12-13H2,1,3-6H3.

What are the key properties of prop-2-enyl 2-[1-(4-butoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

prop-2-enyl 2-[1-(4-butoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 588.68 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[1-(4-butoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).