2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid

C22H20O4S — CID 19004425

IUPAC2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(OCCCCSc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H20O4S/c23-21(22(24)25)17-7-10-19(11-8-17)26-13-3-4-14-27-20-12-9-16-5-1-2-6-18(16)15-20/h1-2,5-12,15H,3-4,13-14H2,(H,24,25)
InChIKeyUFEWULIIVQNKPK-UHFFFAOYSA-N
MW380.47 g/mol
LogP5.06
Rot. Bonds9

About 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid

2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid (PubChem CID 19004425) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid
PubChem CID19004425
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Name2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(OCCCCSc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H20O4S/c23-21(22(24)25)17-7-10-19(11-8-17)26-13-3-4-14-27-20-12-9-16-5-1-2-6-18(16)15-20/h1-2,5-12,15H,3-4,13-14H2,(H,24,25)
InChIKeyUFEWULIIVQNKPK-UHFFFAOYSA-N
XLogP5.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate
CID 54406942
sodium;hydride;2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid
CID 173336218
2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid
CID 19004516
2-(4-chlorobutylsulfanyl)naphthalene
CID 63501641
2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid
CID 19004356
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid
CID 155672864
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439
cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone
CID 94780031
2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid
CID 19004330
4-(4-phenylsulfanylbutoxy)aniline
CID 82097952
5-naphthalen-2-ylsulfanylpentanehydrazide
CID 55213311

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid (CID 19004425) is 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccc(OCCCCSc2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid?
The InChIKey is UFEWULIIVQNKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4S/c23-21(22(24)25)17-7-10-19(11-8-17)26-13-3-4-14-27-20-12-9-16-5-1-2-6-18(16)15-20/h1-2,5-12,15H,3-4,13-14H2,(H,24,25).
What are the key properties of 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid?
2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid has a molecular weight of 380.47 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 19004425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).