2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid

C25H20O3S — CID 133241337

IUPAC2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1Sc1ccccc1)Oc1cccc2ccccc12
InChIInChI=1S/C25H20O3S/c26-25(27)23(28-22-15-8-11-18-9-4-6-14-21(18)22)17-19-10-5-7-16-24(19)29-20-12-2-1-3-13-20/h1-16,23H,17H2,(H,26,27)
InChIKeyDNKDWMXBGDVGPD-UHFFFAOYSA-N
MW400.50 g/mol
LogP6.07
Rot. Bonds7

About 2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid

2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid (PubChem CID 133241337) has the molecular formula C25H20O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid
PubChem CID133241337
Molecular FormulaC25H20O3S
Molecular Weight400.50 g/mol
Exact Mass400.11
IUPAC Name2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1Sc1ccccc1)Oc1cccc2ccccc12
InChIInChI=1S/C25H20O3S/c26-25(27)23(28-22-15-8-11-18-9-4-6-14-21(18)22)17-19-10-5-7-16-24(19)29-20-12-2-1-3-13-20/h1-16,23H,17H2,(H,26,27)
InChIKeyDNKDWMXBGDVGPD-UHFFFAOYSA-N
XLogP6.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549683
(2S)-3-(2-ethoxyphenyl)-2-naphthalen-1-yloxypropanoic acid
CID 100543843
(2R)-2-naphthalen-1-yloxy-3-phenylpropanoic acid
CID 100524327
2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133239287
(2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549442
(2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549506
(2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid
CID 100549910
(2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549730
(2S)-3-(5-chloro-2-methylphenyl)-2-naphthalen-1-yloxypropanoic acid
CID 100537884
(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100523970
2-naphthalen-1-yloxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 133245707
(2R)-2-naphthalen-1-yloxy-N-(2-phenylsulfanylethyl)butanamide
CID 92681954

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid?
The IUPAC name of 2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid (CID 133241337) is 2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid is O=C(O)C(Cc1ccccc1Sc1ccccc1)Oc1cccc2ccccc12.
What is the InChIKey of 2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid?
The InChIKey is DNKDWMXBGDVGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O3S/c26-25(27)23(28-22-15-8-11-18-9-4-6-14-21(18)22)17-19-10-5-7-16-24(19)29-20-12-2-1-3-13-20/h1-16,23H,17H2,(H,26,27).
What are the key properties of 2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid?
2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid has a molecular weight of 400.50 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 133241337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).