ethyl 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate

C31H38N2O8S — CID 11444770

IUPACethyl 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)CC(NCC(O)COc1ccc(OCc3ccccc3)c(NS(C)(=O)=O)c1)CC2
InChIInChI=1S/C31H38N2O8S/c1-3-38-31(35)21-40-27-12-10-23-9-11-25(15-24(23)16-27)32-18-26(34)20-39-28-13-14-30(29(17-28)33-42(2,36)37)41-19-22-7-5-4-6-8-22/h4-8,10,12-14,16-17,25-26,32-34H,3,9,11,15,18-21H2,1-2H3
InChIKeyPWMKPOJQJCZXIZ-UHFFFAOYSA-N
MW598.72 g/mol
LogP3.47
Rot. Bonds15

About ethyl 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate

ethyl 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate (PubChem CID 11444770) has the molecular formula C31H38N2O8S and a molecular weight of 598.72 g/mol. Its IUPAC name is ethyl 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
PubChem CID11444770
Molecular FormulaC31H38N2O8S
Molecular Weight598.72 g/mol
Exact Mass598.23
IUPAC Nameethyl 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)CC(NCC(O)COc1ccc(OCc3ccccc3)c(NS(C)(=O)=O)c1)CC2
InChIInChI=1S/C31H38N2O8S/c1-3-38-31(35)21-40-27-12-10-23-9-11-25(15-24(23)16-27)32-18-26(34)20-39-28-13-14-30(29(17-28)33-42(2,36)37)41-19-22-7-5-4-6-8-22/h4-8,10,12-14,16-17,25-26,32-34H,3,9,11,15,18-21H2,1-2H3
InChIKeyPWMKPOJQJCZXIZ-UHFFFAOYSA-N
XLogP3.47
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.72
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate (CID 11444770) is ethyl 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate is CCOC(=O)COc1ccc2c(c1)CC(NCC(O)COc1ccc(OCc3ccccc3)c(NS(C)(=O)=O)c1)CC2.
What is the InChIKey of ethyl 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
The InChIKey is PWMKPOJQJCZXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O8S/c1-3-38-31(35)21-40-27-12-10-23-9-11-25(15-24(23)16-27)32-18-26(34)20-39-28-13-14-30(29(17-28)33-42(2,36)37)41-19-22-7-5-4-6-8-22/h4-8,10,12-14,16-17,25-26,32-34H,3,9,11,15,18-21H2,1-2H3.
What are the key properties of ethyl 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
ethyl 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate has a molecular weight of 598.72 g/mol, XLogP of 3.47, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate is sourced from PubChem (CID 11444770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).