2-[4-[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-thiochromen-4-yl]phenoxy]acetic acid

C24H21FO5S — CID 172876457

IUPAC2-[4-[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-thiochromen-4-yl]phenoxy]acetic acid
SMILESCOc1cc(F)ccc1[C@@H]1CSc2cc(O)ccc2[C@@H]1c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C24H21FO5S/c1-29-21-10-15(25)4-8-18(21)20-13-31-22-11-16(26)5-9-19(22)24(20)14-2-6-17(7-3-14)30-12-23(27)28/h2-11,20,24,26H,12-13H2,1H3,(H,27,28)/t20-,24-/m0/s1
InChIKeyDFJGKPNBSLFOME-RDPSFJRHSA-N
MW440.49 g/mol
LogP5.02
Rot. Bonds6

About 2-[4-[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-thiochromen-4-yl]phenoxy]acetic acid

2-[4-[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-thiochromen-4-yl]phenoxy]acetic acid (PubChem CID 172876457) has the molecular formula C24H21FO5S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[4-[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-thiochromen-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-thiochromen-4-yl]phenoxy]acetic acid
PubChem CID172876457
Molecular FormulaC24H21FO5S
Molecular Weight440.49 g/mol
Exact Mass440.11
IUPAC Name2-[4-[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-thiochromen-4-yl]phenoxy]acetic acid
SMILESCOc1cc(F)ccc1[C@@H]1CSc2cc(O)ccc2[C@@H]1c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C24H21FO5S/c1-29-21-10-15(25)4-8-18(21)20-13-31-22-11-16(26)5-9-19(22)24(20)14-2-6-17(7-3-14)30-12-23(27)28/h2-11,20,24,26H,12-13H2,1H3,(H,27,28)/t20-,24-/m0/s1
InChIKeyDFJGKPNBSLFOME-RDPSFJRHSA-N
XLogP5.02
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[1-[4-(4-Fluorophenyl)phenyl]-2-phenylethyl]sulfanyl-2-methylphenoxy]acetic acid
CID 145982771
3-(4-Fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2h-thiochromen-7-yl pivalate
CID 172876481
cis-3-(4-Fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)thiochroman-7-yl pivalate
CID 172876482
2-[4-[7-Hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-3-yl]phenoxy]acetic acid
CID 9831142
{4-[3,3-Bis-(4-fluoro-phenyl)-allylsulfanyl]-2-ethyl-phenoxy}-acetic Acid
CID 10071943
2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10459139
{4-[3,3-Bis-(4-fluoro-phenyl)-allylsulfanyl]-2-methyl-phenoxy}-acetic Acid
CID 10477552
2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10481591
2-[4-[[4-[3-Fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid
CID 19106803
2-[4-[3,3-Bis(4-fluorophenyl)prop-2-enylsulfanyl]-3-methylphenoxy]acetic acid
CID 21907677
2-[4-[3,3-Bis[4-(trifluoromethoxy)phenyl]prop-2-enylsulfanyl]-3-methylphenoxy]acetic acid
CID 21907692
2-[4-[3,3-Bis(3-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 21907745

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-thiochromen-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-thiochromen-4-yl]phenoxy]acetic acid (CID 172876457) is 2-[4-[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-thiochromen-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-thiochromen-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-thiochromen-4-yl]phenoxy]acetic acid is COc1cc(F)ccc1[C@@H]1CSc2cc(O)ccc2[C@@H]1c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-thiochromen-4-yl]phenoxy]acetic acid?
The InChIKey is DFJGKPNBSLFOME-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H21FO5S/c1-29-21-10-15(25)4-8-18(21)20-13-31-22-11-16(26)5-9-19(22)24(20)14-2-6-17(7-3-14)30-12-23(27)28/h2-11,20,24,26H,12-13H2,1H3,(H,27,28)/t20-,24-/m0/s1.
What are the key properties of 2-[4-[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-thiochromen-4-yl]phenoxy]acetic acid?
2-[4-[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-thiochromen-4-yl]phenoxy]acetic acid has a molecular weight of 440.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,4S)-3-(4-fluoro-2-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-thiochromen-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 172876457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).