ethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate

C27H31O4PS — CID 151504841

IUPACethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate
SMILESCCOC(=O)C(CP=O)(OCC)C(CCc1ccccc1)CSc1cccc2ccccc12
InChIInChI=1S/C27H31O4PS/c1-3-30-26(28)27(20-32-29,31-4-2)23(18-17-21-11-6-5-7-12-21)19-33-25-16-10-14-22-13-8-9-15-24(22)25/h5-16,23H,3-4,17-20H2,1-2H3
InChIKeyPREWNFSUKUUATM-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.81
Rot. Bonds13

About ethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate

ethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate (PubChem CID 151504841) has the molecular formula C27H31O4PS and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate
PubChem CID151504841
Molecular FormulaC27H31O4PS
Molecular Weight482.58 g/mol
Exact Mass482.17
IUPAC Nameethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate
SMILESCCOC(=O)C(CP=O)(OCC)C(CCc1ccccc1)CSc1cccc2ccccc12
InChIInChI=1S/C27H31O4PS/c1-3-30-26(28)27(20-32-29,31-4-2)23(18-17-21-11-6-5-7-12-21)19-33-25-16-10-14-22-13-8-9-15-24(22)25/h5-16,23H,3-4,17-20H2,1-2H3
InChIKeyPREWNFSUKUUATM-UHFFFAOYSA-N
XLogP6.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium
CID 151681915
(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium
CID 67615098
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl (1-hydroxy-3-phenylpropyl) carbonate
CID 70451495
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
[3-ethoxycarbonyl-1-(2-ethoxyphenyl)sulfanyl-5-phenylpentan-2-yl]-oxophosphanium
CID 173235919
ethyl (2S)-2-amino-2-methyl-3-naphthalen-1-ylpropanoate
CID 11173902
ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate
CID 2836856
ethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate
CID 162403593
ethyl 2-amino-2-naphthalen-1-ylpropanoate
CID 60796061

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate?
The IUPAC name of ethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate (CID 151504841) is ethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate?
The canonical SMILES for ethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate is CCOC(=O)C(CP=O)(OCC)C(CCc1ccccc1)CSc1cccc2ccccc12.
What is the InChIKey of ethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate?
The InChIKey is PREWNFSUKUUATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31O4PS/c1-3-30-26(28)27(20-32-29,31-4-2)23(18-17-21-11-6-5-7-12-21)19-33-25-16-10-14-22-13-8-9-15-24(22)25/h5-16,23H,3-4,17-20H2,1-2H3.
What are the key properties of ethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate?
ethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate has a molecular weight of 482.58 g/mol, XLogP of 6.81, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate is sourced from PubChem (CID 151504841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).