methyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate

C23H22O4S — CID 54406942

IUPACmethyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(OCCCCSc2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H22O4S/c1-26-23(25)22(24)18-8-11-20(12-9-18)27-14-4-5-15-28-21-13-10-17-6-2-3-7-19(17)16-21/h2-3,6-13,16H,4-5,14-15H2,1H3
InChIKeyVRJDMIZYXQUWMZ-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.15
Rot. Bonds9

About methyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate

methyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate (PubChem CID 54406942) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is methyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate
PubChem CID54406942
Molecular FormulaC23H22O4S
Molecular Weight394.49 g/mol
Exact Mass394.12
IUPAC Namemethyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(OCCCCSc2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H22O4S/c1-26-23(25)22(24)18-8-11-20(12-9-18)27-14-4-5-15-28-21-13-10-17-6-2-3-7-19(17)16-21/h2-3,6-13,16H,4-5,14-15H2,1H3
InChIKeyVRJDMIZYXQUWMZ-UHFFFAOYSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid
CID 19004425
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
methyl 2-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-oxoacetate
CID 54129750
methyl 2-naphthalen-2-yl-2-oxoacetate
CID 3726008
2-(4-chlorobutylsulfanyl)naphthalene
CID 63501641
5-naphthalen-2-ylsulfanylpentanehydrazide
CID 55213311
sodium;hydride;2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid
CID 173336218
4-(2-methoxyethoxy)-N-naphthalen-2-ylbenzamide
CID 17232007
methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate
CID 102033956
N-methyl-4-(2-phenylsulfanylethoxy)benzamide
CID 53283867
methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate
CID 60627947
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate (CID 54406942) is methyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate is COC(=O)C(=O)c1ccc(OCCCCSc2ccc3ccccc3c2)cc1.
What is the InChIKey of methyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate?
The InChIKey is VRJDMIZYXQUWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4S/c1-26-23(25)22(24)18-8-11-20(12-9-18)27-14-4-5-15-28-21-13-10-17-6-2-3-7-19(17)16-21/h2-3,6-13,16H,4-5,14-15H2,1H3.
What are the key properties of methyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate?
methyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate has a molecular weight of 394.49 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate is sourced from PubChem (CID 54406942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).