1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one

C23H22N2O5 — CID 2878280

IUPAC1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H22N2O5/c1-29-20-11-3-16(4-12-20)22(24-18-7-9-19(10-8-18)25(27)28)15-23(26)17-5-13-21(30-2)14-6-17/h3-14,22,24H,15H2,1-2H3
InChIKeyGKLLNLCYASOIIT-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.04
Rot. Bonds9

About 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one

1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one (PubChem CID 2878280) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one.

Molecular Properties

Compound Name1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
PubChem CID2878280
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H22N2O5/c1-29-20-11-3-16(4-12-20)22(24-18-7-9-19(10-8-18)25(27)28)15-23(26)17-5-13-21(30-2)14-6-17/h3-14,22,24H,15H2,1-2H3
InChIKeyGKLLNLCYASOIIT-UHFFFAOYSA-N
XLogP5.04
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
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'}

Analyze 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one?
The IUPAC name of 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one (CID 2878280) is 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one.
What is the SMILES notation for 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one?
The canonical SMILES for 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one is COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one?
The InChIKey is GKLLNLCYASOIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-29-20-11-3-16(4-12-20)22(24-18-7-9-19(10-8-18)25(27)28)15-23(26)17-5-13-21(30-2)14-6-17/h3-14,22,24H,15H2,1-2H3.
What are the key properties of 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one?
1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one has a molecular weight of 406.44 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one is sourced from PubChem (CID 2878280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).