1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol

C25H28N2O6 — CID 132591782

IUPAC1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol
SMILESCCOc1ccc(C(CC(O)c2ccc(OC)c(OC)c2)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H28N2O6/c1-4-33-21-12-5-17(6-13-21)22(26-19-8-10-20(11-9-19)27(29)30)16-23(28)18-7-14-24(31-2)25(15-18)32-3/h5-15,22-23,26,28H,4,16H2,1-3H3
InChIKeyANTLYPKFZZEQIA-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.29
Rot. Bonds11

About 1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol

1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol (PubChem CID 132591782) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol
PubChem CID132591782
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol
SMILESCCOc1ccc(C(CC(O)c2ccc(OC)c(OC)c2)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H28N2O6/c1-4-33-21-12-5-17(6-13-21)22(26-19-8-10-20(11-9-19)27(29)30)16-23(28)18-7-14-24(31-2)25(15-18)32-3/h5-15,22-23,26,28H,4,16H2,1-3H3
InChIKeyANTLYPKFZZEQIA-UHFFFAOYSA-N
XLogP5.29
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.29
H-Bond Donors ≤ 52
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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Related Compounds

1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol
CID 132591721
3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol
CID 132592679
1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 132591699
1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol
CID 132591771
3-(4-bromoanilino)-1-(4-bromophenyl)-3-(4-ethoxyphenyl)propan-1-ol
CID 132592759
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132592385
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 132591765
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132591658
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N'-(4-ethoxyphenyl)oxamide
CID 90613607
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 19675646
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 24865344

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol (CID 132591782) is 1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol is CCOc1ccc(C(CC(O)c2ccc(OC)c(OC)c2)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol?
The InChIKey is ANTLYPKFZZEQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-4-33-21-12-5-17(6-13-21)22(26-19-8-10-20(11-9-19)27(29)30)16-23(28)18-7-14-24(31-2)25(15-18)32-3/h5-15,22-23,26,28H,4,16H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol?
1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol has a molecular weight of 452.51 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol is sourced from PubChem (CID 132591782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).