2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H29ClN2O5 — CID 78255088

About 2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78255088) has the molecular formula C27H29ClN2O5 and a molecular weight of 496.99 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 78255088
• Molecular Formula: C27H29ClN2O5
• Molecular Weight: 496.99 g/mol
• Exact Mass: 496.18
• IUPAC Name: 2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2ccc(Cl)cn2)cc1OCC
• InChI: InChI=1S/C27H29ClN2O5/c1-3-13-34-20-11-9-16(14-21(20)33-4-2)24-23-25(31)18-7-5-6-8-19(18)35-26(23)27(32)30(24)22-12-10-17(28)15-29-22/h9-12,14-15,18-19,24H,3-8,13H2,1-2H3
• InChIKey: UJKHDPIGEZKMKB-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 77.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.99
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78255088) is 2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2ccc(Cl)cn2)cc1OCC.

What is the InChIKey of 2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is UJKHDPIGEZKMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5/c1-3-13-34-20-11-9-16(14-21(20)33-4-2)24-23-25(31)18-7-5-6-8-19(18)35-26(23)27(32)30(24)22-12-10-17(28)15-29-22/h9-12,14-15,18-19,24H,3-8,13H2,1-2H3.

What are the key properties of 2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 496.99 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78255088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).