ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate

C31H37NO8 — CID 91539534

IUPACethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C[C@@H](C)NC[C@H](O)COc2ccc(OCc3ccccc3)cc2OC)COc2ccccc2O1
InChIInChI=1S/C31H37NO8/c1-4-36-30(34)31(21-39-26-12-8-9-13-28(26)40-31)17-22(2)32-18-24(33)20-38-27-15-14-25(16-29(27)35-3)37-19-23-10-6-5-7-11-23/h5-16,22,24,32-33H,4,17-21H2,1-3H3/t22-,24+,31-/m1/s1
InChIKeyNPMFOOWPLDNBEQ-VGNCIJBISA-N
MW551.64 g/mol
LogP4.16
Rot. Bonds14

About ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate

ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate (PubChem CID 91539534) has the molecular formula C31H37NO8 and a molecular weight of 551.64 g/mol. Its IUPAC name is ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate
PubChem CID91539534
Molecular FormulaC31H37NO8
Molecular Weight551.64 g/mol
Exact Mass551.25
IUPAC Nameethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C[C@@H](C)NC[C@H](O)COc2ccc(OCc3ccccc3)cc2OC)COc2ccccc2O1
InChIInChI=1S/C31H37NO8/c1-4-36-30(34)31(21-39-26-12-8-9-13-28(26)40-31)17-22(2)32-18-24(33)20-38-27-15-14-25(16-29(27)35-3)37-19-23-10-6-5-7-11-23/h5-16,22,24,32-33H,4,17-21H2,1-3H3/t22-,24+,31-/m1/s1
InChIKeyNPMFOOWPLDNBEQ-VGNCIJBISA-N
XLogP4.16
TPSA104.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate (CID 91539534) is ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate is CCOC(=O)[C@@]1(C[C@@H](C)NC[C@H](O)COc2ccc(OCc3ccccc3)cc2OC)COc2ccccc2O1.
What is the InChIKey of ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate?
The InChIKey is NPMFOOWPLDNBEQ-VGNCIJBISA-N. The full InChI is InChI=1S/C31H37NO8/c1-4-36-30(34)31(21-39-26-12-8-9-13-28(26)40-31)17-22(2)32-18-24(33)20-38-27-15-14-25(16-29(27)35-3)37-19-23-10-6-5-7-11-23/h5-16,22,24,32-33H,4,17-21H2,1-3H3/t22-,24+,31-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate?
ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate has a molecular weight of 551.64 g/mol, XLogP of 4.16, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 91539534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).