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

C29H24ClNO5 — CID 18882705

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

7-chloro-2-[(4-methoxyphenyl)methyl]-6-methyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882705) has the molecular formula C29H24ClNO5 and a molecular weight of 501.97 g/mol. Its IUPAC name is 7-chloro-2-[(4-methoxyphenyl)methyl]-6-methyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-2-[(4-methoxyphenyl)methyl]-6-methyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18882705
• Molecular Formula: C29H24ClNO5
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.13
• IUPAC Name: 7-chloro-2-[(4-methoxyphenyl)methyl]-6-methyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1ccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H24ClNO5/c1-4-13-35-21-11-7-19(8-12-21)26-25-27(32)22-15-23(30)17(2)14-24(22)36-28(25)29(33)31(26)16-18-5-9-20(34-3)10-6-18/h4-12,14-15,26H,1,13,16H2,2-3H3
• InChIKey: MSDNCKBRZMOVQL-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-chloro-2-[(4-methoxyphenyl)methyl]-6-methyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882705) is 7-chloro-2-[(4-methoxyphenyl)methyl]-6-methyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-chloro-2-[(4-methoxyphenyl)methyl]-6-methyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1.

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

The InChIKey is MSDNCKBRZMOVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO5/c1-4-13-35-21-11-7-19(8-12-21)26-25-27(32)22-15-23(30)17(2)14-24(22)36-28(25)29(33)31(26)16-18-5-9-20(34-3)10-6-18/h4-12,14-15,26H,1,13,16H2,2-3H3.

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

7-chloro-2-[(4-methoxyphenyl)methyl]-6-methyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 501.97 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[(4-methoxyphenyl)methyl]-6-methyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).