methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate

C30H27NO4 — CID 91478516

IUPACmethyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate
SMILESCOC(=O)[C@@](C#N)(COCc1ccccc1)[C@@H](c1ccccc1OC)c1cccc2ccccc12
InChIInChI=1S/C30H27NO4/c1-33-27-18-9-8-16-26(27)28(25-17-10-14-23-13-6-7-15-24(23)25)30(20-31,29(32)34-2)21-35-19-22-11-4-3-5-12-22/h3-18,28H,19,21H2,1-2H3/t28-,30+/m1/s1
InChIKeyDUGRCQYFZWYRGB-DGPALRBDSA-N
MW465.55 g/mol
LogP5.88
Rot. Bonds9

About methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate

methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate (PubChem CID 91478516) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate
PubChem CID91478516
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Namemethyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate
SMILESCOC(=O)[C@@](C#N)(COCc1ccccc1)[C@@H](c1ccccc1OC)c1cccc2ccccc12
InChIInChI=1S/C30H27NO4/c1-33-27-18-9-8-16-26(27)28(25-17-10-14-23-13-6-7-15-24(23)25)30(20-31,29(32)34-2)21-35-19-22-11-4-3-5-12-22/h3-18,28H,19,21H2,1-2H3/t28-,30+/m1/s1
InChIKeyDUGRCQYFZWYRGB-DGPALRBDSA-N
XLogP5.88
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate?
The IUPAC name of methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate (CID 91478516) is methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate.
What is the SMILES notation for methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate?
The canonical SMILES for methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate is COC(=O)[C@@](C#N)(COCc1ccccc1)[C@@H](c1ccccc1OC)c1cccc2ccccc12.
What is the InChIKey of methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate?
The InChIKey is DUGRCQYFZWYRGB-DGPALRBDSA-N. The full InChI is InChI=1S/C30H27NO4/c1-33-27-18-9-8-16-26(27)28(25-17-10-14-23-13-6-7-15-24(23)25)30(20-31,29(32)34-2)21-35-19-22-11-4-3-5-12-22/h3-18,28H,19,21H2,1-2H3/t28-,30+/m1/s1.
What are the key properties of methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate?
methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate has a molecular weight of 465.55 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate is sourced from PubChem (CID 91478516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).