3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one

C21H16N2O4 — CID 2942000

IUPAC3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one
SMILESO=C(CCNc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O4/c24-19(14-5-8-16(9-6-14)23(25)26)11-12-22-15-7-10-18-17-3-1-2-4-20(17)27-21(18)13-15/h1-10,13,22H,11-12H2
InChIKeyKSBLUIKOMVDIRF-UHFFFAOYSA-N
MW360.37 g/mol
LogP5.18
Rot. Bonds6

About 3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one

3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one (PubChem CID 2942000) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one
PubChem CID2942000
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one
SMILESO=C(CCNc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O4/c24-19(14-5-8-16(9-6-14)23(25)26)11-12-22-15-7-10-18-17-3-1-2-4-20(17)27-21(18)13-15/h1-10,13,22H,11-12H2
InChIKeyKSBLUIKOMVDIRF-UHFFFAOYSA-N
XLogP5.18
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.37
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
2-(naphthalen-2-ylamino)-1-(4-nitrophenyl)ethanone
CID 21230995
3-[(3,4-difluorobenzoyl)amino]-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 16814793
3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one
CID 4600652
3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one
CID 4087773
3-nitroxanthene-9-thione
CID 12998438
3-(butanoylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 7160085
3-[(4-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide
CID 3517374
(R)-dibenzofuran-3-yl-(3-nitrophenyl)methanol
CID 100804365
N-dibenzofuran-3-yl-3,4-dimethylbenzamide
CID 3259661
2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone
CID 110824996
4-nitro-N-(3-oxobenzo[f]chromen-2-yl)benzamide
CID 15999780

Frequently Asked Questions

What is the IUPAC name of 3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one?
The IUPAC name of 3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one (CID 2942000) is 3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one?
The canonical SMILES for 3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one is O=C(CCNc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one?
The InChIKey is KSBLUIKOMVDIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c24-19(14-5-8-16(9-6-14)23(25)26)11-12-22-15-7-10-18-17-3-1-2-4-20(17)27-21(18)13-15/h1-10,13,22H,11-12H2.
What are the key properties of 3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one?
3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one has a molecular weight of 360.37 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 2942000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).