7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H29ClN2O5 — CID 2955646

About 7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2955646) has the molecular formula C30H29ClN2O5 and a molecular weight of 533.02 g/mol. Its IUPAC name is 7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 2955646
• Molecular Formula: C30H29ClN2O5
• Molecular Weight: 533.02 g/mol
• Exact Mass: 532.18
• IUPAC Name: 7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN(C)C)ccc1OCc1ccccc1
• InChI: InChI=1S/C30H29ClN2O5/c1-4-36-25-16-20(10-12-24(25)37-18-19-8-6-5-7-9-19)27-26-28(34)22-17-21(31)11-13-23(22)38-29(26)30(35)33(27)15-14-32(2)3/h5-13,16-17,27H,4,14-15,18H2,1-3H3
• InChIKey: QQPKHIVFSTZNRJ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.02
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2955646) is 7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN(C)C)ccc1OCc1ccccc1.

What is the InChIKey of 7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is QQPKHIVFSTZNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O5/c1-4-36-25-16-20(10-12-24(25)37-18-19-8-6-5-7-9-19)27-26-28(34)22-17-21(31)11-13-23(22)38-29(26)30(35)33(27)15-14-32(2)3/h5-13,16-17,27H,4,14-15,18H2,1-3H3.

What are the key properties of 7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 533.02 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2955646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).