3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C18H18INO4 — CID 988320

IUPAC3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C=CNc2ccc(I)cc2)cc(OC)c1OC
InChIInChI=1S/C18H18INO4/c1-22-16-10-12(11-17(23-2)18(16)24-3)15(21)8-9-20-14-6-4-13(19)5-7-14/h4-11,20H,1-3H3
InChIKeyALVAZBSDNXMCRN-UHFFFAOYSA-N
MW439.25 g/mol
LogP4.13
Rot. Bonds7

About 3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 988320) has the molecular formula C18H18INO4 and a molecular weight of 439.25 g/mol. Its IUPAC name is 3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID988320
Molecular FormulaC18H18INO4
Molecular Weight439.25 g/mol
Exact Mass439.03
IUPAC Name3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C=CNc2ccc(I)cc2)cc(OC)c1OC
InChIInChI=1S/C18H18INO4/c1-22-16-10-12(11-17(23-2)18(16)24-3)15(21)8-9-20-14-6-4-13(19)5-7-14/h4-11,20H,1-3H3
InChIKeyALVAZBSDNXMCRN-UHFFFAOYSA-N
XLogP4.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.25
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(4-methylphenyl)-3-[4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 134378165
1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154251055
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472
(Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 139030138
(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one
CID 51045845
(E)-3-(2-phenoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 126069091
1-(4-fluorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
CID 171157335
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362
(E)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 126519388
1-phenyl-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154121936
CID 131885797
CID 131885797
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045827

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 988320) is 3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)C=CNc2ccc(I)cc2)cc(OC)c1OC.
What is the InChIKey of 3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is ALVAZBSDNXMCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18INO4/c1-22-16-10-12(11-17(23-2)18(16)24-3)15(21)8-9-20-14-6-4-13(19)5-7-14/h4-11,20H,1-3H3.
What are the key properties of 3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 439.25 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 988320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).