(2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one

C27H27ClN2O6 — CID 40831375

About (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one

(2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one (PubChem CID 40831375) has the molecular formula C27H27ClN2O6 and a molecular weight of 510.97 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
• PubChem CID: 40831375
• Molecular Formula: C27H27ClN2O6
• Molecular Weight: 510.97 g/mol
• Exact Mass: 510.16
• IUPAC Name: (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(Cl)cc3)oc12
• InChI: InChI=1S/C27H27ClN2O6/c1-34-20-5-2-4-18-16-21(36-26(18)20)24(31)22-23(17-6-8-19(28)9-7-17)30(27(33)25(22)32)11-3-10-29-12-14-35-15-13-29/h2,4-9,16,23,32H,3,10-15H2,1H3/t23-/m0/s1
• InChIKey: WOFNMLPETZUGMU-QHCPKHFHSA-N
• XLogP: 4.40
• TPSA: 92.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.97
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one?

The IUPAC name of (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one (CID 40831375) is (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one.

What is the SMILES notation for (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one?

The canonical SMILES for (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(Cl)cc3)oc12.

What is the InChIKey of (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one?

The InChIKey is WOFNMLPETZUGMU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27ClN2O6/c1-34-20-5-2-4-18-16-21(36-26(18)20)24(31)22-23(17-6-8-19(28)9-7-17)30(27(33)25(22)32)11-3-10-29-12-14-35-15-13-29/h2,4-9,16,23,32H,3,10-15H2,1H3/t23-/m0/s1.

What are the key properties of (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one?

(2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one has a molecular weight of 510.97 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 40831375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).