[3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate

C27H25FO4S — CID 172876481

IUPAC[3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate
SMILESCOc1cc(F)ccc1C1=C(c2ccc(O)cc2)c2ccc(OC(=O)C(C)(C)C)cc2SC1
InChIInChI=1S/C27H25FO4S/c1-27(2,3)26(30)32-19-10-12-21-24(14-19)33-15-22(20-11-7-17(28)13-23(20)31-4)25(21)16-5-8-18(29)9-6-16/h5-14,29H,15H2,1-4H3
InChIKeyKHCZQDZCHVVXDO-UHFFFAOYSA-N
MW464.56 g/mol
LogP6.56
Rot. Bonds4

About [3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate

[3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate (PubChem CID 172876481) has the molecular formula C27H25FO4S and a molecular weight of 464.56 g/mol. Its IUPAC name is [3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate
PubChem CID172876481
Molecular FormulaC27H25FO4S
Molecular Weight464.56 g/mol
Exact Mass464.15
IUPAC Name[3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate
SMILESCOc1cc(F)ccc1C1=C(c2ccc(O)cc2)c2ccc(OC(=O)C(C)(C)C)cc2SC1
InChIInChI=1S/C27H25FO4S/c1-27(2,3)26(30)32-19-10-12-21-24(14-19)33-15-22(20-11-7-17(28)13-23(20)31-4)25(21)16-5-8-18(29)9-6-16/h5-14,29H,15H2,1-4H3
InChIKeyKHCZQDZCHVVXDO-UHFFFAOYSA-N
XLogP6.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Phenol, p-(7-(allyloxy)-11-ethyldibenzo(b,f)thiepin-10-yl)-
CID 3070117
p-(3-(Allyloxy)-11-ethyl-6H-dibenzo(b,f)thiocin-12-yl)phenol hemihydrate
CID 3070119
[3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate
CID 135027234
cis-(4-(3-(4-Fluoro-2-methoxyphenyl)-7-hydroxythiochroman-4-yl)phenoxy)acetic acid
CID 172876457
cis-3-(4-Fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)thiochroman-7-yl pivalate
CID 172876482
6,6,7,7,7-Pentafluoro-2-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]butyl]heptanoic acid
CID 22033076
6,6,7,7,7-Pentafluoro-2-[3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]propyl]heptanoic acid
CID 22033225
9-[4-[7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid
CID 22033251
8-[4-[7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid
CID 22033264
6,6,7,7,7-Pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]pentyl]heptanoic acid
CID 22033368
[2-[(4-Fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122626866
[2-[(4-Ethyl-2,5-difluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122626890

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate (CID 172876481) is [3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate is COc1cc(F)ccc1C1=C(c2ccc(O)cc2)c2ccc(OC(=O)C(C)(C)C)cc2SC1.
What is the InChIKey of [3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate?
The InChIKey is KHCZQDZCHVVXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FO4S/c1-27(2,3)26(30)32-19-10-12-21-24(14-19)33-15-22(20-11-7-17(28)13-23(20)31-4)25(21)16-5-8-18(29)9-6-16/h5-14,29H,15H2,1-4H3.
What are the key properties of [3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate?
[3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate has a molecular weight of 464.56 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 172876481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).