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

C22H29IO8 — CID 18467385

IUPAC1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol
SMILESCOc1cc(C(O)CCC(O)c2cc(OC)c(OC)c(OC)c2)cc(I)c1OC(C)O
InChIInChI=1S/C22H29IO8/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/h8-12,16-17,24-26H,6-7H2,1-5H3
InChIKeyJBBHAWAHRJAJHI-UHFFFAOYSA-N
MW548.37 g/mol
LogP3.59
Rot. Bonds11

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

1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol (PubChem CID 18467385) has the molecular formula C22H29IO8 and a molecular weight of 548.37 g/mol. Its IUPAC name is 1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol.

Molecular Properties

Compound Name1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol
PubChem CID18467385
Molecular FormulaC22H29IO8
Molecular Weight548.37 g/mol
Exact Mass548.09
IUPAC Name1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol
SMILESCOc1cc(C(O)CCC(O)c2cc(OC)c(OC)c(OC)c2)cc(I)c1OC(C)O
InChIInChI=1S/C22H29IO8/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/h8-12,16-17,24-26H,6-7H2,1-5H3
InChIKeyJBBHAWAHRJAJHI-UHFFFAOYSA-N
XLogP3.59
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.37
LogP ≤ 53.59
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione
CID 18467388
2-methoxy-1-(3,4,5-trimethoxyphenyl)ethanol
CID 79566976
2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol
CID 116830062
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
2-(propan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 62773539
4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid
CID 14828591
3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170829256
3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol
CID 115816807
2-amino-1-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 75069436
(1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 97293279
(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methanol
CID 45371618
(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methanol
CID 45371684

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-diol?
The IUPAC name of 1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol (CID 18467385) is 1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol.
What is the SMILES notation for 1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol?
The canonical SMILES for 1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol 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-diol?
The InChIKey is JBBHAWAHRJAJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29IO8/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/h8-12,16-17,24-26H,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-diol?
1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol has a molecular weight of 548.37 g/mol, XLogP of 3.59, 11 rotatable bonds, 3 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-diol is sourced from PubChem (CID 18467385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).