2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid

C23H20O3S — CID 54103133

IUPAC2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(C2CCSc3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C23H20O3S/c24-23(25)22(17-6-2-1-3-7-17)26-18-12-10-16(11-13-18)19-14-15-27-21-9-5-4-8-20(19)21/h1-13,19,22H,14-15H2,(H,24,25)
InChIKeyNBXFIVCQOCEWNZ-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.52
Rot. Bonds5

About 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid

2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid (PubChem CID 54103133) has the molecular formula C23H20O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid
PubChem CID54103133
Molecular FormulaC23H20O3S
Molecular Weight376.48 g/mol
Exact Mass376.11
IUPAC Name2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(C2CCSc3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C23H20O3S/c24-23(25)22(17-6-2-1-3-7-17)26-18-12-10-16(11-13-18)19-14-15-27-21-9-5-4-8-20(19)21/h1-13,19,22H,14-15H2,(H,24,25)
InChIKeyNBXFIVCQOCEWNZ-UHFFFAOYSA-N
XLogP5.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid (CID 54103133) is 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid is O=C(O)C(Oc1ccc(C2CCSc3ccccc32)cc1)c1ccccc1.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid?
The InChIKey is NBXFIVCQOCEWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3S/c24-23(25)22(17-6-2-1-3-7-17)26-18-12-10-16(11-13-18)19-14-15-27-21-9-5-4-8-20(19)21/h1-13,19,22H,14-15H2,(H,24,25).
What are the key properties of 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid?
2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid has a molecular weight of 376.48 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 54103133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).