prop-2-enyl 2-[7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C31H29FN2O7S — CID 4708232

About prop-2-enyl 2-[7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708232) has the molecular formula C31H29FN2O7S and a molecular weight of 592.65 g/mol. Its IUPAC name is prop-2-enyl 2-[7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-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-[7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708232
• Molecular Formula: C31H29FN2O7S
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.17
• IUPAC Name: prop-2-enyl 2-[7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-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)c3oc4ccc(F)cc4c(=O)c3C2c2ccc(OCCCCC)c(OC)c2)nc1C
• InChI: InChI=1S/C31H29FN2O7S/c1-5-7-8-14-39-22-11-9-18(15-23(22)38-4)25-24-26(35)20-16-19(32)10-12-21(20)41-27(24)29(36)34(25)31-33-17(3)28(42-31)30(37)40-13-6-2/h6,9-12,15-16,25H,2,5,7-8,13-14H2,1,3-4H3
• InChIKey: WNZUVBCOHDVHOV-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 108.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	6.37
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-[7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-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-[7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708232) is prop-2-enyl 2-[7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-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-[7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-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-[7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-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)c3oc4ccc(F)cc4c(=O)c3C2c2ccc(OCCCCC)c(OC)c2)nc1C.

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

The InChIKey is WNZUVBCOHDVHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O7S/c1-5-7-8-14-39-22-11-9-18(15-23(22)38-4)25-24-26(35)20-16-19(32)10-12-21(20)41-27(24)29(36)34(25)31-33-17(3)28(42-31)30(37)40-13-6-2/h6,9-12,15-16,25H,2,5,7-8,13-14H2,1,3-4H3.

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

prop-2-enyl 2-[7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 592.65 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).