(E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

C17H15I2NO3 — CID 11731191

IUPAC(E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2cc(I)c(O)c(I)c2O)cc1
InChIInChI=1S/C17H15I2NO3/c1-20(2)11-6-3-10(4-7-11)5-8-14(21)12-9-13(18)17(23)15(19)16(12)22/h3-9,22-23H,1-2H3/b8-5+
InChIKeyDNEVYFBBODRFEO-VMPITWQZSA-N
MW535.12 g/mol
LogP4.27
Rot. Bonds4

About (E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

(E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 11731191) has the molecular formula C17H15I2NO3 and a molecular weight of 535.12 g/mol. Its IUPAC name is (E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID11731191
Molecular FormulaC17H15I2NO3
Molecular Weight535.12 g/mol
Exact Mass534.91
IUPAC Name(E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2cc(I)c(O)c(I)c2O)cc1
InChIInChI=1S/C17H15I2NO3/c1-20(2)11-6-3-10(4-7-11)5-8-14(21)12-9-13(18)17(23)15(19)16(12)22/h3-9,22-23H,1-2H3/b8-5+
InChIKeyDNEVYFBBODRFEO-VMPITWQZSA-N
XLogP4.27
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.12
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 11487096
(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 8727391
1-(4-acetylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54081222
(E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one
CID 11101941
(E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
CID 52949906
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate
CID 7346874
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one
CID 162352886
(E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540862
(E)-1-(2-hydroxy-3,5-dimethylphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 7575127
(E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 175987777

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 11731191) is (E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)c2cc(I)c(O)c(I)c2O)cc1.
What is the InChIKey of (E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is DNEVYFBBODRFEO-VMPITWQZSA-N. The full InChI is InChI=1S/C17H15I2NO3/c1-20(2)11-6-3-10(4-7-11)5-8-14(21)12-9-13(18)17(23)15(19)16(12)22/h3-9,22-23H,1-2H3/b8-5+.
What are the key properties of (E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 535.12 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 11731191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).