1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione

C22H25IO8 — CID 18467388

IUPAC1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2cc(OC)c(OC)c(OC)c2)cc(I)c1OC(C)O
InChIInChI=1S/C22H25IO8/c1-12(24)31-21-15(23)8-13(9-18(21)27-2)16(25)6-7-17(26)14-10-19(28-3)22(30-5)20(11-14)29-4/h8-12,24H,6-7H2,1-5H3
InChIKeyVYAFREAJPFKYBF-UHFFFAOYSA-N
MW544.34 g/mol
LogP3.89
Rot. Bonds11

About 1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione

1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione (PubChem CID 18467388) has the molecular formula C22H25IO8 and a molecular weight of 544.34 g/mol. Its IUPAC name is 1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione
PubChem CID18467388
Molecular FormulaC22H25IO8
Molecular Weight544.34 g/mol
Exact Mass544.06
IUPAC Name1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2cc(OC)c(OC)c(OC)c2)cc(I)c1OC(C)O
InChIInChI=1S/C22H25IO8/c1-12(24)31-21-15(23)8-13(9-18(21)27-2)16(25)6-7-17(26)14-10-19(28-3)22(30-5)20(11-14)29-4/h8-12,24H,6-7H2,1-5H3
InChIKeyVYAFREAJPFKYBF-UHFFFAOYSA-N
XLogP3.89
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-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

1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol
CID 18467385
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 10972757
1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethanone
CID 162497626
1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-3-hydroxypropan-1-one
CID 144811836
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110174232
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110179956
1-(3,4,5-trimethoxyphenyl)hex-4-yn-1-one
CID 115801613
N-(3-hydroxybutyl)-3,4,5-trimethoxy-N-methylbenzamide
CID 115673500
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione (CID 18467388) is 1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2cc(OC)c(OC)c(OC)c2)cc(I)c1OC(C)O.
What is the InChIKey of 1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione?
The InChIKey is VYAFREAJPFKYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IO8/c1-12(24)31-21-15(23)8-13(9-18(21)27-2)16(25)6-7-17(26)14-10-19(28-3)22(30-5)20(11-14)29-4/h8-12,24H,6-7H2,1-5H3.
What are the key properties of 1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione?
1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione has a molecular weight of 544.34 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 18467388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).