3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one

C17H16INO2 — CID 2290920

IUPAC3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one
SMILESC=C(CC(=O)c1ccc(OC)cc1)Nc1ccc(I)cc1
InChIInChI=1S/C17H16INO2/c1-12(19-15-7-5-14(18)6-8-15)11-17(20)13-3-9-16(21-2)10-4-13/h3-10,19H,1,11H2,2H3
InChIKeyFUSOJLRKEDVTIS-UHFFFAOYSA-N
MW393.22 g/mol
LogP4.50
Rot. Bonds6

About 3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one

3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one (PubChem CID 2290920) has the molecular formula C17H16INO2 and a molecular weight of 393.22 g/mol. Its IUPAC name is 3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one.

Molecular Properties

Compound Name3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one
PubChem CID2290920
Molecular FormulaC17H16INO2
Molecular Weight393.22 g/mol
Exact Mass393.02
IUPAC Name3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one
SMILESC=C(CC(=O)c1ccc(OC)cc1)Nc1ccc(I)cc1
InChIInChI=1S/C17H16INO2/c1-12(19-15-7-5-14(18)6-8-15)11-17(20)13-3-9-16(21-2)10-4-13/h3-10,19H,1,11H2,2H3
InChIKeyFUSOJLRKEDVTIS-UHFFFAOYSA-N
XLogP4.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(4-iodophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide
CID 84569328
N,3-bis(4-methoxyphenyl)-3-oxopropanamide
CID 23763529
N,4-bis(4-methoxyphenyl)-2,4-dioxobutanamide
CID 6424832
2-[[amino-(4-methoxyphenyl)methylidene]amino]oxy-N-(4-iodophenyl)acetamide
CID 76889487
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one
CID 2291357
1,3-bis(4-iodophenyl)propane-1,3-dione
CID 15256965
N-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide
CID 2952531
N-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-2,4-dioxobutanamide
CID 126458118
(3R)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222888
(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
N-(4-iodophenyl)-4-prop-2-enoxybenzamide
CID 4945151

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one?
The IUPAC name of 3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one (CID 2290920) is 3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one.
What is the SMILES notation for 3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one?
The canonical SMILES for 3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one is C=C(CC(=O)c1ccc(OC)cc1)Nc1ccc(I)cc1.
What is the InChIKey of 3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one?
The InChIKey is FUSOJLRKEDVTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO2/c1-12(19-15-7-5-14(18)6-8-15)11-17(20)13-3-9-16(21-2)10-4-13/h3-10,19H,1,11H2,2H3.
What are the key properties of 3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one?
3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one has a molecular weight of 393.22 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one is sourced from PubChem (CID 2290920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).