methyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate

C28H26O4S — CID 70222689

IUPACmethyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate
SMILESCOC(=O)C(Cc1ccc2ccccc2c1)SC(Cc1ccc2ccccc2c1)C(=O)OC
InChIInChI=1S/C28H26O4S/c1-31-27(29)25(17-19-11-13-21-7-3-5-9-23(21)15-19)33-26(28(30)32-2)18-20-12-14-22-8-4-6-10-24(22)16-20/h3-16,25-26H,17-18H2,1-2H3
InChIKeyIMPKQYDPMBBKNE-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.59
Rot. Bonds8

About methyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate

methyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate (PubChem CID 70222689) has the molecular formula C28H26O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is methyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate
PubChem CID70222689
Molecular FormulaC28H26O4S
Molecular Weight458.58 g/mol
Exact Mass458.16
IUPAC Namemethyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate
SMILESCOC(=O)C(Cc1ccc2ccccc2c1)SC(Cc1ccc2ccccc2c1)C(=O)OC
InChIInChI=1S/C28H26O4S/c1-31-27(29)25(17-19-11-13-21-7-3-5-9-23(21)15-19)33-26(28(30)32-2)18-20-12-14-22-8-4-6-10-24(22)16-20/h3-16,25-26H,17-18H2,1-2H3
InChIKeyIMPKQYDPMBBKNE-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate?
The IUPAC name of methyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate (CID 70222689) is methyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for methyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate?
The canonical SMILES for methyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate is COC(=O)C(Cc1ccc2ccccc2c1)SC(Cc1ccc2ccccc2c1)C(=O)OC.
What is the InChIKey of methyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate?
The InChIKey is IMPKQYDPMBBKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4S/c1-31-27(29)25(17-19-11-13-21-7-3-5-9-23(21)15-19)33-26(28(30)32-2)18-20-12-14-22-8-4-6-10-24(22)16-20/h3-16,25-26H,17-18H2,1-2H3.
What are the key properties of methyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate?
methyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate has a molecular weight of 458.58 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate is sourced from PubChem (CID 70222689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).