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

C27H27FO4S — CID 172876482

IUPAC[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-7-yl] 2,2-dimethylpropanoate
SMILESCOc1cc(F)ccc1[C@@H]1CSc2cc(OC(=O)C(C)(C)C)ccc2[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C27H27FO4S/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/h5-14,22,25,29H,15H2,1-4H3/t22-,25-/m0/s1
InChIKeyXLMOGKTUFFHNFV-DHLKQENFSA-N
MW466.57 g/mol
LogP6.51
Rot. Bonds4

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

[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-7-yl] 2,2-dimethylpropanoate (PubChem CID 172876482) has the molecular formula C27H27FO4S and a molecular weight of 466.57 g/mol. Its IUPAC name is [(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-7-yl] 2,2-dimethylpropanoate
PubChem CID172876482
Molecular FormulaC27H27FO4S
Molecular Weight466.57 g/mol
Exact Mass466.16
IUPAC Name[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-7-yl] 2,2-dimethylpropanoate
SMILESCOc1cc(F)ccc1[C@@H]1CSc2cc(OC(=O)C(C)(C)C)ccc2[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C27H27FO4S/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/h5-14,22,25,29H,15H2,1-4H3/t22-,25-/m0/s1
InChIKeyXLMOGKTUFFHNFV-DHLKQENFSA-N
XLogP6.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(4-(3-(4-Fluoro-2-methoxyphenyl)-7-hydroxythiochroman-4-yl)phenoxy)acetic acid
CID 172876457
3-(4-Fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2h-thiochromen-7-yl pivalate
CID 172876481
10-[7-Methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
CID 11422261
(3RS,4RS)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-4-{3-{4-[2-(4,4,5,5,5-pentafluoropentylthio)ethoxy]phenoxy)propyl}thiochroman
CID 22033010
8-[7-Methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid
CID 22033034
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
(3RS,4RS)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-4-[4-(5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentyloxy)phenyl]thiochroman
CID 22123577
(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol
CID 59109853

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-7-yl] 2,2-dimethylpropanoate (CID 172876482) is [(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-7-yl] 2,2-dimethylpropanoate is COc1cc(F)ccc1[C@@H]1CSc2cc(OC(=O)C(C)(C)C)ccc2[C@@H]1c1ccc(O)cc1.
What is the InChIKey of [(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-7-yl] 2,2-dimethylpropanoate?
The InChIKey is XLMOGKTUFFHNFV-DHLKQENFSA-N. The full InChI is InChI=1S/C27H27FO4S/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/h5-14,22,25,29H,15H2,1-4H3/t22-,25-/m0/s1.
What are the key properties of [(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-7-yl] 2,2-dimethylpropanoate?
[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-7-yl] 2,2-dimethylpropanoate has a molecular weight of 466.57 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 172876482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).