2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone

C30H22N2O3 — CID 132502754

IUPAC2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone
SMILESO=C(Cc1cccc2c([N+](=O)[O-])cccc12)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H22N2O3/c33-30(21-23-9-7-15-28-27(23)14-8-16-29(28)32(34)35)22-17-19-26(20-18-22)31(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-20H,21H2
InChIKeyRRUZORMLPGYLOQ-UHFFFAOYSA-N
MW458.52 g/mol
LogP7.64
Rot. Bonds7

About 2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone

2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone (PubChem CID 132502754) has the molecular formula C30H22N2O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone.

Molecular Properties

Compound Name2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone
PubChem CID132502754
Molecular FormulaC30H22N2O3
Molecular Weight458.52 g/mol
Exact Mass458.16
IUPAC Name2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone
SMILESO=C(Cc1cccc2c([N+](=O)[O-])cccc12)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H22N2O3/c33-30(21-23-9-7-15-28-27(23)14-8-16-29(28)32(34)35)22-17-19-26(20-18-22)31(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-20H,21H2
InChIKeyRRUZORMLPGYLOQ-UHFFFAOYSA-N
XLogP7.64
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
1,2-dinitrobenzene;N,N-diphenylaniline
CID 174468566
2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone
CID 2748910
2-naphthalen-1-yl-1-phenylethanone
CID 10900926
N,N-dimethyl-2-(4-nitronaphthalen-1-yl)acetamide
CID 130276401
1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone
CID 61055483
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
(2-nitrophenyl)methanol
CID 11923
1-nitronaphthalene;hydrate
CID 174470741
2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone
CID 135005070
2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone
CID 54268944
1-(2-ethoxy-3-nitrophenyl)propan-2-one
CID 118824526

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone?
The IUPAC name of 2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone (CID 132502754) is 2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone.
What is the SMILES notation for 2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone?
The canonical SMILES for 2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone is O=C(Cc1cccc2c([N+](=O)[O-])cccc12)c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone?
The InChIKey is RRUZORMLPGYLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O3/c33-30(21-23-9-7-15-28-27(23)14-8-16-29(28)32(34)35)22-17-19-26(20-18-22)31(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-20H,21H2.
What are the key properties of 2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone?
2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone has a molecular weight of 458.52 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitronaphthalen-1-yl)-1-[4-(N-phenylanilino)phenyl]ethanone is sourced from PubChem (CID 132502754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).