2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide

C36H28N2O7 — CID 70035151

IUPAC2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1CCOc1ccc2c(c1)oc1ccccc12)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C36H28N2O7/c39-32(26-14-17-34(31(20-26)38(41)42)44-23-24-8-2-1-3-9-24)22-37-36(40)28-11-5-4-10-25(28)18-19-43-27-15-16-30-29-12-6-7-13-33(29)45-35(30)21-27/h1-17,20-21H,18-19,22-23H2,(H,37,40)
InChIKeyHAXRDQZJKXIHLC-UHFFFAOYSA-N
MW600.63 g/mol
LogP7.31
Rot. Bonds12

About 2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide

2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide (PubChem CID 70035151) has the molecular formula C36H28N2O7 and a molecular weight of 600.63 g/mol. Its IUPAC name is 2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide
PubChem CID70035151
Molecular FormulaC36H28N2O7
Molecular Weight600.63 g/mol
Exact Mass600.19
IUPAC Name2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1CCOc1ccc2c(c1)oc1ccccc12)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C36H28N2O7/c39-32(26-14-17-34(31(20-26)38(41)42)44-23-24-8-2-1-3-9-24)22-37-36(40)28-11-5-4-10-25(28)18-19-43-27-15-16-30-29-12-6-7-13-33(29)45-35(30)21-27/h1-17,20-21H,18-19,22-23H2,(H,37,40)
InChIKeyHAXRDQZJKXIHLC-UHFFFAOYSA-N
XLogP7.31
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 57.31
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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Related Compounds

N-[2-(3-amino-4-phenylmethoxyphenyl)-2-oxoethyl]-2-(2-dibenzofuran-3-yloxyethyl)benzamide
CID 70033210
2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
CID 70034704
N-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide
CID 70032104
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
CID 57122103
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
N-(2-aminoethyl)-2-[8-(hydroxymethyl)-7-nitrodibenzofuran-3-yl]oxyacetamide
CID 154627401
methyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
CID 30122648
2-(3-nitro-4-phenylmethoxyanilino)benzoic acid
CID 70688257
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
2-(dibenzofuran-3-carbonylamino)acetic acid
CID 169199306

Frequently Asked Questions

What is the IUPAC name of 2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide?
The IUPAC name of 2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide (CID 70035151) is 2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide.
What is the SMILES notation for 2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide?
The canonical SMILES for 2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide is O=C(CNC(=O)c1ccccc1CCOc1ccc2c(c1)oc1ccccc12)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide?
The InChIKey is HAXRDQZJKXIHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O7/c39-32(26-14-17-34(31(20-26)38(41)42)44-23-24-8-2-1-3-9-24)22-37-36(40)28-11-5-4-10-25(28)18-19-43-27-15-16-30-29-12-6-7-13-33(29)45-35(30)21-27/h1-17,20-21H,18-19,22-23H2,(H,37,40).
What are the key properties of 2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide?
2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide has a molecular weight of 600.63 g/mol, XLogP of 7.31, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide is sourced from PubChem (CID 70035151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).