ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid

C29H33NO8 — CID 67685769

About ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid

ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid (PubChem CID 67685769) has the molecular formula C29H33NO8 and a molecular weight of 523.58 g/mol. Its IUPAC name is ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid.

Molecular Properties

• Compound Name: ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid
• PubChem CID: 67685769
• Molecular Formula: C29H33NO8
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.22
• IUPAC Name: ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid
• SMILES: CCOC(=O)COc1ccc2c(c1)CC(NC[C@@H](O)c1ccc3ccccc3c1)CCC2.O=C(O)C(=O)O
• InChI: InChI=1S/C27H31NO4.C2H2O4/c1-2-31-27(30)18-32-25-13-12-20-8-5-9-24(15-23(20)16-25)28-17-26(29)22-11-10-19-6-3-4-7-21(19)14-22;3-1(4)2(5)6/h3-4,6-7,10-14,16,24,26,28-29H,2,5,8-9,15,17-18H2,1H3;(H,3,4)(H,5,6)/t24?,26-;/m1./s1
• InChIKey: HNXXMSOSZYQZOU-PICYYWTMSA-N
• XLogP: 3.51
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid?

The IUPAC name of ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid (CID 67685769) is ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid.

What is the SMILES notation for ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid?

The canonical SMILES for ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid is CCOC(=O)COc1ccc2c(c1)CC(NC[C@@H](O)c1ccc3ccccc3c1)CCC2.O=C(O)C(=O)O.

What is the InChIKey of ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid?

The InChIKey is HNXXMSOSZYQZOU-PICYYWTMSA-N. The full InChI is InChI=1S/C27H31NO4.C2H2O4/c1-2-31-27(30)18-32-25-13-12-20-8-5-9-24(15-23(20)16-25)28-17-26(29)22-11-10-19-6-3-4-7-21(19)14-22;3-1(4)2(5)6/h3-4,6-7,10-14,16,24,26,28-29H,2,5,8-9,15,17-18H2,1H3;(H,3,4)(H,5,6)/t24?,26-;/m1./s1.

What are the key properties of ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid?

ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid has a molecular weight of 523.58 g/mol, XLogP of 3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid is sourced from PubChem (CID 67685769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).