2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

C36H30N2O6 — CID 70034704

IUPAC2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
SMILESO=C(CNC(CCOc1ccc2c(c1)oc1ccccc12)c1ccccc1)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C36H30N2O6/c39-33(27-15-18-35(32(21-27)38(40)41)43-24-25-9-3-1-4-10-25)23-37-31(26-11-5-2-6-12-26)19-20-42-28-16-17-30-29-13-7-8-14-34(29)44-36(30)22-28/h1-18,21-22,31,37H,19-20,23-24H2
InChIKeyXIUTVTLHOHYSEN-UHFFFAOYSA-N
MW586.64 g/mol
LogP8.06
Rot. Bonds13

About 2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone (PubChem CID 70034704) has the molecular formula C36H30N2O6 and a molecular weight of 586.64 g/mol. Its IUPAC name is 2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
PubChem CID70034704
Molecular FormulaC36H30N2O6
Molecular Weight586.64 g/mol
Exact Mass586.21
IUPAC Name2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
SMILESO=C(CNC(CCOc1ccc2c(c1)oc1ccccc12)c1ccccc1)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C36H30N2O6/c39-33(27-15-18-35(32(21-27)38(40)41)43-24-25-9-3-1-4-10-25)23-37-31(26-11-5-2-6-12-26)19-20-42-28-16-17-30-29-13-7-8-14-34(29)44-36(30)22-28/h1-18,21-22,31,37H,19-20,23-24H2
InChIKeyXIUTVTLHOHYSEN-UHFFFAOYSA-N
XLogP8.06
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 58.06
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'}

Analyze 2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide
CID 70035151
1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone
CID 70033407
N-[2-(3-amino-4-phenylmethoxyphenyl)-2-oxoethyl]-2-(2-dibenzofuran-3-yloxyethyl)benzamide
CID 70033210
2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
CID 57122103
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
methyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
CID 30122648
N-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride
CID 70032911
[4-(dibenzofuran-3-yloxymethyl)furan-2-yl] hydrogen carbonate
CID 69146489
2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 23434718
(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70144618
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208

Frequently Asked Questions

What is the IUPAC name of 2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone (CID 70034704) is 2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone is O=C(CNC(CCOc1ccc2c(c1)oc1ccccc12)c1ccccc1)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
The InChIKey is XIUTVTLHOHYSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O6/c39-33(27-15-18-35(32(21-27)38(40)41)43-24-25-9-3-1-4-10-25)23-37-31(26-11-5-2-6-12-26)19-20-42-28-16-17-30-29-13-7-8-14-34(29)44-36(30)22-28/h1-18,21-22,31,37H,19-20,23-24H2.
What are the key properties of 2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone has a molecular weight of 586.64 g/mol, XLogP of 8.06, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 70034704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).