7-chloro-1-(3-phenoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H16ClN3O4 — CID 3931970

About 7-chloro-1-(3-phenoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-(3-phenoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3931970) has the molecular formula C27H16ClN3O4 and a molecular weight of 481.90 g/mol. Its IUPAC name is 7-chloro-1-(3-phenoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-1-(3-phenoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 3931970
• Molecular Formula: C27H16ClN3O4
• Molecular Weight: 481.90 g/mol
• Exact Mass: 481.08
• IUPAC Name: 7-chloro-1-(3-phenoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2cccc(Oc3ccccc3)c2)N1c1ncccn1
• InChI: InChI=1S/C27H16ClN3O4/c28-17-10-11-21-20(15-17)24(32)22-23(31(26(33)25(22)35-21)27-29-12-5-13-30-27)16-6-4-9-19(14-16)34-18-7-2-1-3-8-18/h1-15,23H
• InChIKey: JDEBPMLIFBARBB-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 85.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.90
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(3-phenoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-1-(3-phenoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3931970) is 7-chloro-1-(3-phenoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-chloro-1-(3-phenoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-chloro-1-(3-phenoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2cccc(Oc3ccccc3)c2)N1c1ncccn1.

What is the InChIKey of 7-chloro-1-(3-phenoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is JDEBPMLIFBARBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClN3O4/c28-17-10-11-21-20(15-17)24(32)22-23(31(26(33)25(22)35-21)27-29-12-5-13-30-27)16-6-4-9-19(14-16)34-18-7-2-1-3-8-18/h1-15,23H.

What are the key properties of 7-chloro-1-(3-phenoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-chloro-1-(3-phenoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 481.90 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-(3-phenoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3931970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).