[2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone

C23H22N2O4 — CID 18358094

IUPAC[2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone
SMILESCC(C)(C)Oc1ccccc1C(=O)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H22N2O4/c1-23(2,3)29-21-11-7-4-8-18(21)22(26)16-12-14-17(15-13-16)24-19-9-5-6-10-20(19)25(27)28/h4-15,24H,1-3H3
InChIKeyMCTNFBIETWEFCK-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.75
Rot. Bonds6

About [2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone

[2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone (PubChem CID 18358094) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone
PubChem CID18358094
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone
SMILESCC(C)(C)Oc1ccccc1C(=O)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H22N2O4/c1-23(2,3)29-21-11-7-4-8-18(21)22(26)16-12-14-17(15-13-16)24-19-9-5-6-10-20(19)25(27)28/h4-15,24H,1-3H3
InChIKeyMCTNFBIETWEFCK-UHFFFAOYSA-N
XLogP5.75
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.75
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
[4-(2-nitroanilino)phenyl]-[2-(phenoxymethyl)phenyl]methanone
CID 18358162
tert-butyl 2-chloro-4-(2-nitroanilino)benzoate
CID 144826964
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate
CID 135323556
1-[4-(4-tert-butylanilino)-3-nitrophenyl]-2,2-dichloroethanone
CID 162663987
2-chloro-4-(2-nitroanilino)benzoic acid
CID 61399202
4-anilino-3-nitrobenzoic acid
CID 3824366
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
N-(2-nitrophenyl)pyridin-4-amine
CID 2784609
[2-(1,1-dihydroxyethoxy)phenyl]-phenylmethanone
CID 139905658
calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate)
CID 141091959

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone (CID 18358094) is [2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone is CC(C)(C)Oc1ccccc1C(=O)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone?
The InChIKey is MCTNFBIETWEFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-23(2,3)29-21-11-7-4-8-18(21)22(26)16-12-14-17(15-13-16)24-19-9-5-6-10-20(19)25(27)28/h4-15,24H,1-3H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone?
[2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone has a molecular weight of 390.44 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone is sourced from PubChem (CID 18358094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).