(E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione

C18H15IO4 — CID 68815465

IUPAC(E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)c2ccc(I)cc2)ccc1O
InChIInChI=1S/C18H15IO4/c1-23-18-10-12(3-9-16(18)21)2-8-15(20)11-17(22)13-4-6-14(19)7-5-13/h2-10,21H,11H2,1H3/b8-2+
InChIKeyZFYJMAUNODQLOM-KRXBUXKQSA-N
MW422.22 g/mol
LogP3.86
Rot. Bonds6

About (E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione

(E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione (PubChem CID 68815465) has the molecular formula C18H15IO4 and a molecular weight of 422.22 g/mol. Its IUPAC name is (E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione
PubChem CID68815465
Molecular FormulaC18H15IO4
Molecular Weight422.22 g/mol
Exact Mass422.00
IUPAC Name(E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)c2ccc(I)cc2)ccc1O
InChIInChI=1S/C18H15IO4/c1-23-18-10-12(3-9-16(18)21)2-8-15(20)11-17(22)13-4-6-14(19)7-5-13/h2-10,21H,11H2,1H3/b8-2+
InChIKeyZFYJMAUNODQLOM-KRXBUXKQSA-N
XLogP3.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione
CID 68817789
CID 174827534
CID 174827534
1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
CID 68818978
(1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551288
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
(1E,6E)-1-(3-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550621
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597

Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione?
The IUPAC name of (E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione (CID 68815465) is (E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione.
What is the SMILES notation for (E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione?
The canonical SMILES for (E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione is COc1cc(/C=C/C(=O)CC(=O)c2ccc(I)cc2)ccc1O.
What is the InChIKey of (E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione?
The InChIKey is ZFYJMAUNODQLOM-KRXBUXKQSA-N. The full InChI is InChI=1S/C18H15IO4/c1-23-18-10-12(3-9-16(18)21)2-8-15(20)11-17(22)13-4-6-14(19)7-5-13/h2-10,21H,11H2,1H3/b8-2+.
What are the key properties of (E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione?
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione has a molecular weight of 422.22 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione is sourced from PubChem (CID 68815465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).