(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one

C21H25NO4 — CID 122662637

IUPAC(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc([N+](=O)[O-])cc2)OC1=O
InChIInChI=1S/C21H25NO4/c1-15(2)6-4-7-16(3)8-5-9-18-14-20(26-21(18)23)17-10-12-19(13-11-17)22(24)25/h6,8,10-14,20H,4-5,7,9H2,1-3H3/b16-8+/t20-/m1/s1
InChIKeyBKVDEJBFSRGNGS-MOWFPQLSSA-N
MW355.43 g/mol
LogP5.59
Rot. Bonds8

About (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one

(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one (PubChem CID 122662637) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one
PubChem CID122662637
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc([N+](=O)[O-])cc2)OC1=O
InChIInChI=1S/C21H25NO4/c1-15(2)6-4-7-16(3)8-5-9-18-14-20(26-21(18)23)17-10-12-19(13-11-17)22(24)25/h6,8,10-14,20H,4-5,7,9H2,1-3H3/b16-8+/t20-/m1/s1
InChIKeyBKVDEJBFSRGNGS-MOWFPQLSSA-N
XLogP5.59
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one?
The IUPAC name of (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one (CID 122662637) is (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one.
What is the SMILES notation for (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one?
The canonical SMILES for (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one is CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc([N+](=O)[O-])cc2)OC1=O.
What is the InChIKey of (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one?
The InChIKey is BKVDEJBFSRGNGS-MOWFPQLSSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15(2)6-4-7-16(3)8-5-9-18-14-20(26-21(18)23)17-10-12-19(13-11-17)22(24)25/h6,8,10-14,20H,4-5,7,9H2,1-3H3/b16-8+/t20-/m1/s1.
What are the key properties of (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one?
(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one has a molecular weight of 355.43 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one is sourced from PubChem (CID 122662637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).