5-(4-methoxy-3-methylphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one

C27H27NO6 — CID 23389181

IUPAC5-(4-methoxy-3-methylphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one
SMILESCOc1ccc(C2COC(=O)C(Cc3ccc(OCc4ccccc4)c([N+](=O)[O-])c3)C2)cc1C
InChIInChI=1S/C27H27NO6/c1-18-12-21(9-11-25(18)32-2)23-15-22(27(29)34-17-23)13-20-8-10-26(24(14-20)28(30)31)33-16-19-6-4-3-5-7-19/h3-12,14,22-23H,13,15-17H2,1-2H3
InChIKeyLKSOOHYATKFVDI-UHFFFAOYSA-N
MW461.51 g/mol
LogP5.38
Rot. Bonds8

About 5-(4-methoxy-3-methylphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one

5-(4-methoxy-3-methylphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one (PubChem CID 23389181) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 5-(4-methoxy-3-methylphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one.

Molecular Properties

Compound Name5-(4-methoxy-3-methylphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one
PubChem CID23389181
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name5-(4-methoxy-3-methylphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one
SMILESCOc1ccc(C2COC(=O)C(Cc3ccc(OCc4ccccc4)c([N+](=O)[O-])c3)C2)cc1C
InChIInChI=1S/C27H27NO6/c1-18-12-21(9-11-25(18)32-2)23-15-22(27(29)34-17-23)13-20-8-10-26(24(14-20)28(30)31)33-16-19-6-4-3-5-7-19/h3-12,14,22-23H,13,15-17H2,1-2H3
InChIKeyLKSOOHYATKFVDI-UHFFFAOYSA-N
XLogP5.38
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 5-(4-methoxy-3-methylphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one?
The IUPAC name of 5-(4-methoxy-3-methylphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one (CID 23389181) is 5-(4-methoxy-3-methylphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one.
What is the SMILES notation for 5-(4-methoxy-3-methylphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one?
The canonical SMILES for 5-(4-methoxy-3-methylphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one is COc1ccc(C2COC(=O)C(Cc3ccc(OCc4ccccc4)c([N+](=O)[O-])c3)C2)cc1C.
What is the InChIKey of 5-(4-methoxy-3-methylphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one?
The InChIKey is LKSOOHYATKFVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-18-12-21(9-11-25(18)32-2)23-15-22(27(29)34-17-23)13-20-8-10-26(24(14-20)28(30)31)33-16-19-6-4-3-5-7-19/h3-12,14,22-23H,13,15-17H2,1-2H3.
What are the key properties of 5-(4-methoxy-3-methylphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one?
5-(4-methoxy-3-methylphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one has a molecular weight of 461.51 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-methylphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one is sourced from PubChem (CID 23389181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).