(1S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H21ClN2O5 — CID 41076823

About (1S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 41076823) has the molecular formula C29H21ClN2O5 and a molecular weight of 512.95 g/mol. Its IUPAC name is (1S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 41076823
• Molecular Formula: C29H21ClN2O5
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.11
• IUPAC Name: (1S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(OCc2ccccc2Cl)cc1)N(c1cc(C)on1)C3=O
• InChI: InChI=1S/C29H21ClN2O5/c1-16-7-12-23-21(13-16)27(33)25-26(32(29(34)28(25)36-23)24-14-17(2)37-31-24)18-8-10-20(11-9-18)35-15-19-5-3-4-6-22(19)30/h3-14,26H,15H2,1-2H3/t26-/m0/s1
• InChIKey: OSZWHTYBVPKSJH-SANMLTNESA-N
• XLogP: 6.38
• TPSA: 85.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 41076823) is (1S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for (1S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for (1S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(OCc2ccccc2Cl)cc1)N(c1cc(C)on1)C3=O.

What is the InChIKey of (1S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is OSZWHTYBVPKSJH-SANMLTNESA-N. The full InChI is InChI=1S/C29H21ClN2O5/c1-16-7-12-23-21(13-16)27(33)25-26(32(29(34)28(25)36-23)24-14-17(2)37-31-24)18-8-10-20(11-9-18)35-15-19-5-3-4-6-22(19)30/h3-14,26H,15H2,1-2H3/t26-/m0/s1.

What are the key properties of (1S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

(1S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 512.95 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 41076823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).