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

C32H25FN2O7S — CID 4708308

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

ethyl 2-[7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708308) has the molecular formula C32H25FN2O7S and a molecular weight of 600.62 g/mol. Its IUPAC name is ethyl 2-[7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708308
• Molecular Formula: C32H25FN2O7S
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.14
• IUPAC Name: ethyl 2-[7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2ccc(OCc3ccccc3)c(OC)c2)nc1C
• InChI: InChI=1S/C32H25FN2O7S/c1-4-40-31(38)29-17(2)34-32(43-29)35-26(25-27(36)21-15-20(33)11-13-22(21)42-28(25)30(35)37)19-10-12-23(24(14-19)39-3)41-16-18-8-6-5-7-9-18/h5-15,26H,4,16H2,1-3H3
• InChIKey: FMQMHOHLJDNJHD-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 108.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708308) is ethyl 2-[7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2ccc(OCc3ccccc3)c(OC)c2)nc1C.

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

The InChIKey is FMQMHOHLJDNJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O7S/c1-4-40-31(38)29-17(2)34-32(43-29)35-26(25-27(36)21-15-20(33)11-13-22(21)42-28(25)30(35)37)19-10-12-23(24(14-19)39-3)41-16-18-8-6-5-7-9-18/h5-15,26H,4,16H2,1-3H3.

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

ethyl 2-[7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 600.62 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).