1-(4-methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one

C25H26N2O6 — CID 25145080

IUPAC1-(4-methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(C(CC(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C25H26N2O6/c1-16-5-7-17(8-6-16)22(28)15-21(26-19-9-11-20(12-10-19)27(29)30)18-13-23(31-2)25(33-4)24(14-18)32-3/h5-14,21,26H,15H2,1-4H3
InChIKeyCRLRDHCTZNQLSN-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.36
Rot. Bonds10

About 1-(4-methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one

1-(4-methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 25145080) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID25145080
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name1-(4-methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(C(CC(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C25H26N2O6/c1-16-5-7-17(8-6-16)22(28)15-21(26-19-9-11-20(12-10-19)27(29)30)18-13-23(31-2)25(33-4)24(14-18)32-3/h5-14,21,26H,15H2,1-4H3
InChIKeyCRLRDHCTZNQLSN-UHFFFAOYSA-N
XLogP5.36
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(4-methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one (CID 25145080) is 1-(4-methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(C(CC(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC.
What is the InChIKey of 1-(4-methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is CRLRDHCTZNQLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-16-5-7-17(8-6-16)22(28)15-21(26-19-9-11-20(12-10-19)27(29)30)18-13-23(31-2)25(33-4)24(14-18)32-3/h5-14,21,26H,15H2,1-4H3.
What are the key properties of 1-(4-methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
1-(4-methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 450.49 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 25145080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).