2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid

C24H22FNO5S — CID 142951662

IUPAC2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCc1ccc2c(c1)NC(c1ccc(F)cc1)O2
InChIInChI=1S/C24H22FNO5S/c1-14-9-22(21(29-2)11-20(14)30-12-23(27)28)32-13-15-3-8-19-18(10-15)26-24(31-19)16-4-6-17(25)7-5-16/h3-11,24,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyHTEJMOGHNIAPGO-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.40
Rot. Bonds8

About 2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid

2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid (PubChem CID 142951662) has the molecular formula C24H22FNO5S and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
PubChem CID142951662
Molecular FormulaC24H22FNO5S
Molecular Weight455.51 g/mol
Exact Mass455.12
IUPAC Name2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCc1ccc2c(c1)NC(c1ccc(F)cc1)O2
InChIInChI=1S/C24H22FNO5S/c1-14-9-22(21(29-2)11-20(14)30-12-23(27)28)32-13-15-3-8-19-18(10-15)26-24(31-19)16-4-6-17(25)7-5-16/h3-11,24,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyHTEJMOGHNIAPGO-UHFFFAOYSA-N
XLogP5.40
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[[2-(3-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
CID 142951627
2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
CID 68800042
2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
CID 22504785
2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10310542
2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
CID 22280168
methyl 2-[5-methoxy-2-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate
CID 20827045
4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794231
methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate
CID 69468711
2-[4-[4-[(4-fluorophenyl)methoxy]-2-oxo-1H-pyridin-3-yl]-2-methylphenoxy]acetic acid
CID 71256501
(2S)-5-chloro-2-(4-methoxyphenyl)-2,3-dihydro-1,3-benzoxazole
CID 6929817
6-fluoro-2-phenyl-2,3-dihydro-1,3-benzoxazole
CID 146504695
2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid
CID 155602059

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid (CID 142951662) is 2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid is COc1cc(OCC(=O)O)c(C)cc1SCc1ccc2c(c1)NC(c1ccc(F)cc1)O2.
What is the InChIKey of 2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid?
The InChIKey is HTEJMOGHNIAPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO5S/c1-14-9-22(21(29-2)11-20(14)30-12-23(27)28)32-13-15-3-8-19-18(10-15)26-24(31-19)16-4-6-17(25)7-5-16/h3-11,24,26H,12-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid?
2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid has a molecular weight of 455.51 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid is sourced from PubChem (CID 142951662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).