methyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate

C31H31ClO5S — CID 15453039

IUPACmethyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c(CCSCC(O)COC(c3ccccc3)c3ccc(Cl)cc3)cccc12
InChIInChI=1S/C31H31ClO5S/c1-35-30(34)20-36-29-12-6-10-27-22(9-5-11-28(27)29)17-18-38-21-26(33)19-37-31(23-7-3-2-4-8-23)24-13-15-25(32)16-14-24/h2-16,26,31,33H,17-21H2,1H3
InChIKeyIFEPXIUAENQTDP-UHFFFAOYSA-N
MW551.10 g/mol
LogP6.49
Rot. Bonds13

About methyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate

methyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate (PubChem CID 15453039) has the molecular formula C31H31ClO5S and a molecular weight of 551.10 g/mol. Its IUPAC name is methyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate
PubChem CID15453039
Molecular FormulaC31H31ClO5S
Molecular Weight551.10 g/mol
Exact Mass550.16
IUPAC Namemethyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c(CCSCC(O)COC(c3ccccc3)c3ccc(Cl)cc3)cccc12
InChIInChI=1S/C31H31ClO5S/c1-35-30(34)20-36-29-12-6-10-27-22(9-5-11-28(27)29)17-18-38-21-26(33)19-37-31(23-7-3-2-4-8-23)24-13-15-25(32)16-14-24/h2-16,26,31,33H,17-21H2,1H3
InChIKeyIFEPXIUAENQTDP-UHFFFAOYSA-N
XLogP6.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.10
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate with MolForge

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Related Compounds

1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol
CID 15453056
methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate
CID 11271140
methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]naphthalen-1-yl]oxyacetate
CID 172816463
dicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate
CID 160930337
methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate
CID 11190054
methyl 2-[(2,4-dichlorophenyl)-phenylmethoxy]acetate
CID 57295323
2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid
CID 15453009
2-[5-[2-(2-phenylpropylsulfonylamino)ethyl]naphthalen-1-yl]oxyacetic acid
CID 19694541
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol
CID 98291992
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-ethylphenoxy)acetate
CID 2608442
methyl 2-(2-benzylphenoxy)acetate
CID 43237517
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenoxy)acetamide
CID 110663484

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate?
The IUPAC name of methyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate (CID 15453039) is methyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate.
What is the SMILES notation for methyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate?
The canonical SMILES for methyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate is COC(=O)COc1cccc2c(CCSCC(O)COC(c3ccccc3)c3ccc(Cl)cc3)cccc12.
What is the InChIKey of methyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate?
The InChIKey is IFEPXIUAENQTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClO5S/c1-35-30(34)20-36-29-12-6-10-27-22(9-5-11-28(27)29)17-18-38-21-26(33)19-37-31(23-7-3-2-4-8-23)24-13-15-25(32)16-14-24/h2-16,26,31,33H,17-21H2,1H3.
What are the key properties of methyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate?
methyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate has a molecular weight of 551.10 g/mol, XLogP of 6.49, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate is sourced from PubChem (CID 15453039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).