diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid

C28H34ClNO10 — CID 18658901

About diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid

diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid (PubChem CID 18658901) has the molecular formula C28H34ClNO10 and a molecular weight of 580.03 g/mol. Its IUPAC name is diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid.

Molecular Properties

• Compound Name: diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid
• PubChem CID: 18658901
• Molecular Formula: C28H34ClNO10
• Molecular Weight: 580.03 g/mol
• Exact Mass: 579.19
• IUPAC Name: diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid
• SMILES: CCOC(=O)C(Oc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CCC2)C(=O)OCC.O=C(O)C(=O)O
• InChI: InChI=1S/C26H32ClNO6.C2H2O4/c1-3-32-25(30)24(26(31)33-4-2)34-22-12-11-17-7-6-10-21(14-19(17)15-22)28-16-23(29)18-8-5-9-20(27)13-18;3-1(4)2(5)6/h5,8-9,11-13,15,21,23-24,28-29H,3-4,6-7,10,14,16H2,1-2H3;(H,3,4)(H,5,6)/t21-,23-;/m0./s1
• InChIKey: VUYNWIGRMYGCGZ-IUQUCOCYSA-N
• XLogP: 2.94
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.03
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid?

The IUPAC name of diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid (CID 18658901) is diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid.

What is the SMILES notation for diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid?

The canonical SMILES for diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid is CCOC(=O)C(Oc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CCC2)C(=O)OCC.O=C(O)C(=O)O.

What is the InChIKey of diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid?

The InChIKey is VUYNWIGRMYGCGZ-IUQUCOCYSA-N. The full InChI is InChI=1S/C26H32ClNO6.C2H2O4/c1-3-32-25(30)24(26(31)33-4-2)34-22-12-11-17-7-6-10-21(14-19(17)15-22)28-16-23(29)18-8-5-9-20(27)13-18;3-1(4)2(5)6/h5,8-9,11-13,15,21,23-24,28-29H,3-4,6-7,10,14,16H2,1-2H3;(H,3,4)(H,5,6)/t21-,23-;/m0./s1.

What are the key properties of diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid?

diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid has a molecular weight of 580.03 g/mol, XLogP of 2.94, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid is sourced from PubChem (CID 18658901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).