3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one

C22H19IN2O4 — CID 132592203

IUPAC3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc(I)cc2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H19IN2O4/c1-29-20-11-5-15(6-12-20)22(26)14-21(24-18-9-7-17(23)8-10-18)16-3-2-4-19(13-16)25(27)28/h2-13,21,24H,14H2,1H3
InChIKeyWDODBAOQWDTSDX-UHFFFAOYSA-N
MW502.31 g/mol
LogP5.63
Rot. Bonds8

About 3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one

3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one (PubChem CID 132592203) has the molecular formula C22H19IN2O4 and a molecular weight of 502.31 g/mol. Its IUPAC name is 3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
PubChem CID132592203
Molecular FormulaC22H19IN2O4
Molecular Weight502.31 g/mol
Exact Mass502.04
IUPAC Name3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc(I)cc2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H19IN2O4/c1-29-20-11-5-15(6-12-20)22(26)14-21(24-18-9-7-17(23)8-10-18)16-3-2-4-19(13-16)25(27)28/h2-13,21,24H,14H2,1H3
InChIKeyWDODBAOQWDTSDX-UHFFFAOYSA-N
XLogP5.63
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.31
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592196
3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 132592363
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132592354
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 132592182
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
(3S)-1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-methoxyphenyl)propan-1-one
CID 100817165
(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222887
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 141169808
3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593543
(3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 98419479
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132591657

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one?
The IUPAC name of 3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one (CID 132592203) is 3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one?
The canonical SMILES for 3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one is COc1ccc(C(=O)CC(Nc2ccc(I)cc2)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one?
The InChIKey is WDODBAOQWDTSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN2O4/c1-29-20-11-5-15(6-12-20)22(26)14-21(24-18-9-7-17(23)8-10-18)16-3-2-4-19(13-16)25(27)28/h2-13,21,24H,14H2,1H3.
What are the key properties of 3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one?
3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one has a molecular weight of 502.31 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one is sourced from PubChem (CID 132592203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).