4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol

C28H27IO4S — CID 169083088

IUPAC4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol
SMILESCOc1ccc(C(OC)(OC)c2ccc(S(I)(c3ccccc3)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C28H27IO4S/c1-31-24-15-9-21(10-16-24)28(32-2,33-3)22-11-17-26(18-12-22)34(29,25-7-5-4-6-8-25)27-19-13-23(30)14-20-27/h4-20,30H,1-3H3
InChIKeyWFXGQDRIYXDSGI-UHFFFAOYSA-N
MW586.49 g/mol
LogP7.53
Rot. Bonds8

About 4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol

4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol (PubChem CID 169083088) has the molecular formula C28H27IO4S and a molecular weight of 586.49 g/mol. Its IUPAC name is 4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol.

Molecular Properties

Compound Name4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol
PubChem CID169083088
Molecular FormulaC28H27IO4S
Molecular Weight586.49 g/mol
Exact Mass586.07
IUPAC Name4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol
SMILESCOc1ccc(C(OC)(OC)c2ccc(S(I)(c3ccccc3)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C28H27IO4S/c1-31-24-15-9-21(10-16-24)28(32-2,33-3)22-11-17-26(18-12-22)34(29,25-7-5-4-6-8-25)27-19-13-23(30)14-20-27/h4-20,30H,1-3H3
InChIKeyWFXGQDRIYXDSGI-UHFFFAOYSA-N
XLogP7.53
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.49
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bis[dimethoxy-(4-methoxyphenyl)methyl]benzene
CID 86224004
benzene-1,2-diol;4-methoxyphenol
CID 70292826
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 19875161
1-methoxy-4-phenylbenzene;4-(4-methoxyphenyl)phenol
CID 69347648
[6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium
CID 163994100
methane;4-methoxyphenol
CID 159494332
ethane;4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 91273565
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol;tungsten
CID 158462536
anisole;ethane;iodomethane;phenol
CID 143200210
[[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142331758
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propyl]phenol
CID 22051947
4-[hydroxy-(2-methoxyphenyl)-(4-methoxyphenyl)methyl]phenol
CID 156785971

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol?
The IUPAC name of 4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol (CID 169083088) is 4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol.
What is the SMILES notation for 4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol?
The canonical SMILES for 4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol is COc1ccc(C(OC)(OC)c2ccc(S(I)(c3ccccc3)c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol?
The InChIKey is WFXGQDRIYXDSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27IO4S/c1-31-24-15-9-21(10-16-24)28(32-2,33-3)22-11-17-26(18-12-22)34(29,25-7-5-4-6-8-25)27-19-13-23(30)14-20-27/h4-20,30H,1-3H3.
What are the key properties of 4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol?
4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol has a molecular weight of 586.49 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol is sourced from PubChem (CID 169083088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).