7-chloro-6-methyl-1-(3-phenylmethoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H30ClNO5 — CID 18882864

About 7-chloro-6-methyl-1-(3-phenylmethoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-6-methyl-1-(3-phenylmethoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882864) has the molecular formula C31H30ClNO5 and a molecular weight of 532.04 g/mol. Its IUPAC name is 7-chloro-6-methyl-1-(3-phenylmethoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-6-methyl-1-(3-phenylmethoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18882864
• Molecular Formula: C31H30ClNO5
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.18
• IUPAC Name: 7-chloro-6-methyl-1-(3-phenylmethoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1cc2oc3c(c(=O)c2cc1Cl)C(c1cccc(OCc2ccccc2)c1)N(CCCOC(C)C)C3=O
• InChI: InChI=1S/C31H30ClNO5/c1-19(2)36-14-8-13-33-28(22-11-7-12-23(16-22)37-18-21-9-5-4-6-10-21)27-29(34)24-17-25(32)20(3)15-26(24)38-30(27)31(33)35/h4-7,9-12,15-17,19,28H,8,13-14,18H2,1-3H3
• InChIKey: HZXWIFGNVMFUDD-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	6.69
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 7-chloro-6-methyl-1-(3-phenylmethoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-6-methyl-1-(3-phenylmethoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882864) is 7-chloro-6-methyl-1-(3-phenylmethoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-chloro-6-methyl-1-(3-phenylmethoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1cc2oc3c(c(=O)c2cc1Cl)C(c1cccc(OCc2ccccc2)c1)N(CCCOC(C)C)C3=O.

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

The InChIKey is HZXWIFGNVMFUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO5/c1-19(2)36-14-8-13-33-28(22-11-7-12-23(16-22)37-18-21-9-5-4-6-10-21)27-29(34)24-17-25(32)20(3)15-26(24)38-30(27)31(33)35/h4-7,9-12,15-17,19,28H,8,13-14,18H2,1-3H3.

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

7-chloro-6-methyl-1-(3-phenylmethoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 532.04 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-methyl-1-(3-phenylmethoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).