2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H30ClNO5 — CID 18809720

About 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18809720) has the molecular formula C31H30ClNO5 and a molecular weight of 532.04 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18809720
• Molecular Formula: C31H30ClNO5
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.18
• IUPAC Name: 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1OC
• InChI: InChI=1S/C31H30ClNO5/c1-3-4-5-10-17-37-25-16-15-20(18-26(25)36-2)28-27-29(34)22-12-7-9-14-24(22)38-30(27)31(35)33(28)19-21-11-6-8-13-23(21)32/h6-9,11-16,18,28H,3-5,10,17,19H2,1-2H3
• InChIKey: QKAVMWCVVQOIKB-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	7.16
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-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18809720) is 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1OC.

What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is QKAVMWCVVQOIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO5/c1-3-4-5-10-17-37-25-16-15-20(18-26(25)36-2)28-27-29(34)22-12-7-9-14-24(22)38-30(27)31(35)33(28)19-21-11-6-8-13-23(21)32/h6-9,11-16,18,28H,3-5,10,17,19H2,1-2H3.

What are the key properties of 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 532.04 g/mol, XLogP of 7.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18809720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).