1-(4-tert-butylphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H24ClNO3 — CID 18857546

About 1-(4-tert-butylphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-tert-butylphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18857546) has the molecular formula C28H24ClNO3 and a molecular weight of 457.96 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18857546
• Molecular Formula: C28H24ClNO3
• Molecular Weight: 457.96 g/mol
• Exact Mass: 457.14
• IUPAC Name: 1-(4-tert-butylphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(C(C)(C)C)cc1)N(c1cccc(Cl)c1)C3=O
• InChI: InChI=1S/C28H24ClNO3/c1-16-8-13-22-21(14-16)25(31)23-24(17-9-11-18(12-10-17)28(2,3)4)30(27(32)26(23)33-22)20-7-5-6-19(29)15-20/h5-15,24H,1-4H3
• InChIKey: LNBZFQMIETXYEQ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 50.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.96
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-tert-butylphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18857546) is 1-(4-tert-butylphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(4-tert-butylphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(C(C)(C)C)cc1)N(c1cccc(Cl)c1)C3=O.

What is the InChIKey of 1-(4-tert-butylphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is LNBZFQMIETXYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO3/c1-16-8-13-22-21(14-16)25(31)23-24(17-9-11-18(12-10-17)28(2,3)4)30(27(32)26(23)33-22)20-7-5-6-19(29)15-20/h5-15,24H,1-4H3.

What are the key properties of 1-(4-tert-butylphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(4-tert-butylphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 457.96 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18857546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).