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

C27H29NO4 — CID 2014665

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

(1S)-1-(4-tert-butylphenyl)-7-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2014665) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (1S)-1-(4-tert-butylphenyl)-7-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1S)-1-(4-tert-butylphenyl)-7-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 2014665
• Molecular Formula: C27H29NO4
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.21
• IUPAC Name: (1S)-1-(4-tert-butylphenyl)-7-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(C(C)(C)C)cc1)N(C[C@H]1CCCO1)C3=O
• InChI: InChI=1S/C27H29NO4/c1-16-7-12-21-20(14-16)24(29)22-23(17-8-10-18(11-9-17)27(2,3)4)28(26(30)25(22)32-21)15-19-6-5-13-31-19/h7-12,14,19,23H,5-6,13,15H2,1-4H3/t19-,23+/m1/s1
• InChIKey: NZFBFCZKLSYSOO-XXBNENTESA-N
• XLogP: 5.12
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1S)-1-(4-tert-butylphenyl)-7-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2014665) is (1S)-1-(4-tert-butylphenyl)-7-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for (1S)-1-(4-tert-butylphenyl)-7-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(C(C)(C)C)cc1)N(C[C@H]1CCCO1)C3=O.

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

The InChIKey is NZFBFCZKLSYSOO-XXBNENTESA-N. The full InChI is InChI=1S/C27H29NO4/c1-16-7-12-21-20(14-16)24(29)22-23(17-8-10-18(11-9-17)27(2,3)4)28(26(30)25(22)32-21)15-19-6-5-13-31-19/h7-12,14,19,23H,5-6,13,15H2,1-4H3/t19-,23+/m1/s1.

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

(1S)-1-(4-tert-butylphenyl)-7-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 431.53 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-tert-butylphenyl)-7-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2014665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).