2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H30ClNO5 — CID 18856822

About 2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18856822) has the molecular formula C31H30ClNO5 and a molecular weight of 532.04 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18856822
• Molecular Formula: C31H30ClNO5
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.18
• IUPAC Name: 2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1
• InChI: InChI=1S/C31H30ClNO5/c1-5-6-7-14-37-22-11-8-20(9-12-22)28-27-29(34)23-15-18(2)19(3)16-26(23)38-30(27)31(35)33(28)21-10-13-25(36-4)24(32)17-21/h8-13,15-17,28H,5-7,14H2,1-4H3
• InChIKey: CVOUBIPYFQBQDX-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18856822) is 2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1.

What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is CVOUBIPYFQBQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO5/c1-5-6-7-14-37-22-11-8-20(9-12-22)28-27-29(34)23-15-18(2)19(3)16-26(23)38-30(27)31(35)33(28)21-10-13-25(36-4)24(32)17-21/h8-13,15-17,28H,5-7,14H2,1-4H3.

What are the key properties of 2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 532.04 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18856822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).