4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-one

C27H31NO5 — CID 137333832

About 4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-one

4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-one (PubChem CID 137333832) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-one
• PubChem CID: 137333832
• Molecular Formula: C27H31NO5
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.22
• IUPAC Name: 4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-one
• SMILES: CC(=C\C(C)=C\c1ccc([N+](=O)[O-])cc1)/C=C(C)/C=C(\C)CCc1oc(=O)c(C)c(O)c1C
• InChI: InChI=1S/C27H31NO5/c1-17(7-12-25-21(5)26(29)22(6)27(30)33-25)13-18(2)14-19(3)15-20(4)16-23-8-10-24(11-9-23)28(31)32/h8-11,13-16,29H,7,12H2,1-6H3/b17-13+,18-14+,19-15+,20-16+
• InChIKey: UDHPWBWPHDPFAZ-AQWWNALJSA-N
• XLogP: 6.75
• TPSA: 93.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-one?

The IUPAC name of 4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-one (CID 137333832) is 4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-one.

What is the SMILES notation for 4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-one?

The canonical SMILES for 4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-one is CC(=C\C(C)=C\c1ccc([N+](=O)[O-])cc1)/C=C(C)/C=C(\C)CCc1oc(=O)c(C)c(O)c1C.

What is the InChIKey of 4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-one?

The InChIKey is UDHPWBWPHDPFAZ-AQWWNALJSA-N. The full InChI is InChI=1S/C27H31NO5/c1-17(7-12-25-21(5)26(29)22(6)27(30)33-25)13-18(2)14-19(3)15-20(4)16-23-8-10-24(11-9-23)28(31)32/h8-11,13-16,29H,7,12H2,1-6H3/b17-13+,18-14+,19-15+,20-16+.

What are the key properties of 4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-one?

4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-one has a molecular weight of 449.55 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-one is sourced from PubChem (CID 137333832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).