ethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate

C30H30O4S — CID 70225028

IUPACethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate
SMILESCCOC(=O)C(Cc1ccc2ccccc2c1)SC(Cc1ccc2ccccc2c1)C(=O)OCC
InChIInChI=1S/C30H30O4S/c1-3-33-29(31)27(19-21-13-15-23-9-5-7-11-25(23)17-21)35-28(30(32)34-4-2)20-22-14-16-24-10-6-8-12-26(24)18-22/h5-18,27-28H,3-4,19-20H2,1-2H3
InChIKeyCWXRIEKTAGFHSH-UHFFFAOYSA-N
MW486.63 g/mol
LogP6.37
Rot. Bonds10

About ethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate

ethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate (PubChem CID 70225028) has the molecular formula C30H30O4S and a molecular weight of 486.63 g/mol. Its IUPAC name is ethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate
PubChem CID70225028
Molecular FormulaC30H30O4S
Molecular Weight486.63 g/mol
Exact Mass486.19
IUPAC Nameethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate
SMILESCCOC(=O)C(Cc1ccc2ccccc2c1)SC(Cc1ccc2ccccc2c1)C(=O)OCC
InChIInChI=1S/C30H30O4S/c1-3-33-29(31)27(19-21-13-15-23-9-5-7-11-25(23)17-21)35-28(30(32)34-4-2)20-22-14-16-24-10-6-8-12-26(24)18-22/h5-18,27-28H,3-4,19-20H2,1-2H3
InChIKeyCWXRIEKTAGFHSH-UHFFFAOYSA-N
XLogP6.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate?
The IUPAC name of ethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate (CID 70225028) is ethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for ethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate?
The canonical SMILES for ethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate is CCOC(=O)C(Cc1ccc2ccccc2c1)SC(Cc1ccc2ccccc2c1)C(=O)OCC.
What is the InChIKey of ethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate?
The InChIKey is CWXRIEKTAGFHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O4S/c1-3-33-29(31)27(19-21-13-15-23-9-5-7-11-25(23)17-21)35-28(30(32)34-4-2)20-22-14-16-24-10-6-8-12-26(24)18-22/h5-18,27-28H,3-4,19-20H2,1-2H3.
What are the key properties of ethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate?
ethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate has a molecular weight of 486.63 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate is sourced from PubChem (CID 70225028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).