7-chloro-6-methyl-1-(3-pentoxyphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H26ClNO4 — CID 18882432

About 7-chloro-6-methyl-1-(3-pentoxyphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-6-methyl-1-(3-pentoxyphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882432) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is 7-chloro-6-methyl-1-(3-pentoxyphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-6-methyl-1-(3-pentoxyphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18882432
• Molecular Formula: C26H26ClNO4
• Molecular Weight: 451.95 g/mol
• Exact Mass: 451.16
• IUPAC Name: 7-chloro-6-methyl-1-(3-pentoxyphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2C1c1cccc(OCCCCC)c1
• InChI: InChI=1S/C26H26ClNO4/c1-4-6-7-12-31-18-10-8-9-17(14-18)23-22-24(29)19-15-20(27)16(3)13-21(19)32-25(22)26(30)28(23)11-5-2/h5,8-10,13-15,23H,2,4,6-7,11-12H2,1,3H3
• InChIKey: YIZKVWNFBHDKBO-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.95
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 7-chloro-6-methyl-1-(3-pentoxyphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-6-methyl-1-(3-pentoxyphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882432) is 7-chloro-6-methyl-1-(3-pentoxyphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-chloro-6-methyl-1-(3-pentoxyphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2C1c1cccc(OCCCCC)c1.

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

The InChIKey is YIZKVWNFBHDKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-4-6-7-12-31-18-10-8-9-17(14-18)23-22-24(29)19-15-20(27)16(3)13-21(19)32-25(22)26(30)28(23)11-5-2/h5,8-10,13-15,23H,2,4,6-7,11-12H2,1,3H3.

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

7-chloro-6-methyl-1-(3-pentoxyphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 451.95 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-methyl-1-(3-pentoxyphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).