4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C30H30N2O4 — CID 4697394

About 4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 4697394) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• PubChem CID: 4697394
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: 4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1cccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1
• InChI: InChI=1S/C30H30N2O4/c1-2-3-7-18-36-25-14-8-13-24(19-25)28-27(26(33)16-15-22-10-5-4-6-11-22)29(34)30(35)32(28)21-23-12-9-17-31-20-23/h4-6,8-17,19-20,28,34H,2-3,7,18,21H2,1H3
• InChIKey: KCVFCLKMRUOPHM-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 4697394) is 4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is CCCCCOc1cccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1.

What is the InChIKey of 4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The InChIKey is KCVFCLKMRUOPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-2-3-7-18-36-25-14-8-13-24(19-25)28-27(26(33)16-15-22-10-5-4-6-11-22)29(34)30(35)32(28)21-23-12-9-17-31-20-23/h4-6,8-17,19-20,28,34H,2-3,7,18,21H2,1H3.

What are the key properties of 4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 482.58 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).