[4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone

C26H20N2O4 — CID 18358162

IUPAC[4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone
SMILESO=C(c1ccc(Nc2ccccc2[N+](=O)[O-])cc1)c1ccccc1COc1ccccc1
InChIInChI=1S/C26H20N2O4/c29-26(23-11-5-4-8-20(23)18-32-22-9-2-1-3-10-22)19-14-16-21(17-15-19)27-24-12-6-7-13-25(24)28(30)31/h1-17,27H,18H2
InChIKeySOFYRFCSYNHSCW-UHFFFAOYSA-N
MW424.46 g/mol
LogP6.15
Rot. Bonds8

About [4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone

[4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone (PubChem CID 18358162) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is [4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone
PubChem CID18358162
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name[4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone
SMILESO=C(c1ccc(Nc2ccccc2[N+](=O)[O-])cc1)c1ccccc1COc1ccccc1
InChIInChI=1S/C26H20N2O4/c29-26(23-11-5-4-8-20(23)18-32-22-9-2-1-3-10-22)19-14-16-21(17-15-19)27-24-12-6-7-13-25(24)28(30)31/h1-17,27H,18H2
InChIKeySOFYRFCSYNHSCW-UHFFFAOYSA-N
XLogP6.15
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 56.15
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

(2-chlorophenyl)-[4-(2-nitroanilino)phenyl]methanone
CID 18358103
[2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone
CID 18358094
2-[2-(2-nitroanilino)phenyl]acetic acid
CID 18546327
N-methyl-4-[(2-nitrophenyl)methoxy]aniline
CID 61027197
methyl 4-[(2-nitrophenyl)methoxy]benzoate
CID 26218557
3-nitro-2-(4-phenylmethoxyanilino)benzoic acid
CID 54570148
[2-nitro-6-(phenoxymethyl)phenyl]hydrazine
CID 107353309
(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate
CID 174458714
2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline
CID 4947500
1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883021
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
N-(2-benzoylphenyl)-2-(4-nitrophenoxy)acetamide
CID 7816683

Frequently Asked Questions

What is the IUPAC name of [4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone?
The IUPAC name of [4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone (CID 18358162) is [4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone.
What is the SMILES notation for [4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone?
The canonical SMILES for [4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone is O=C(c1ccc(Nc2ccccc2[N+](=O)[O-])cc1)c1ccccc1COc1ccccc1.
What is the InChIKey of [4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone?
The InChIKey is SOFYRFCSYNHSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4/c29-26(23-11-5-4-8-20(23)18-32-22-9-2-1-3-10-22)19-14-16-21(17-15-19)27-24-12-6-7-13-25(24)28(30)31/h1-17,27H,18H2.
What are the key properties of [4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone?
[4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone has a molecular weight of 424.46 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone is sourced from PubChem (CID 18358162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).