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

C26H32ClNO7 — CID 18658913

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

3-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]pentan-2-one;oxalic acid (PubChem CID 18658913) has the molecular formula C26H32ClNO7 and a molecular weight of 506.00 g/mol. Its IUPAC name is 3-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]pentan-2-one;oxalic acid.

Molecular Properties

• Compound Name: 3-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]pentan-2-one;oxalic acid
• PubChem CID: 18658913
• Molecular Formula: C26H32ClNO7
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.19
• IUPAC Name: 3-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]pentan-2-one;oxalic acid
• SMILES: CCC(Oc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CCC2)C(C)=O.O=C(O)C(=O)O
• InChI: InChI=1S/C24H30ClNO3.C2H2O4/c1-3-24(16(2)27)29-22-11-10-17-6-5-9-21(13-19(17)14-22)26-15-23(28)18-7-4-8-20(25)12-18;3-1(4)2(5)6/h4,7-8,10-12,14,21,23-24,26,28H,3,5-6,9,13,15H2,1-2H3;(H,3,4)(H,5,6)/t21-,23-,24?;/m0./s1
• InChIKey: YTCAXVFOAFNJOG-XXPWNCBRSA-N
• XLogP: 3.81
• TPSA: 133.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]pentan-2-one;oxalic acid (CID 18658913) is 3-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]pentan-2-one;oxalic acid.

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

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

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

The InChIKey is YTCAXVFOAFNJOG-XXPWNCBRSA-N. The full InChI is InChI=1S/C24H30ClNO3.C2H2O4/c1-3-24(16(2)27)29-22-11-10-17-6-5-9-21(13-19(17)14-22)26-15-23(28)18-7-4-8-20(25)12-18;3-1(4)2(5)6/h4,7-8,10-12,14,21,23-24,26,28H,3,5-6,9,13,15H2,1-2H3;(H,3,4)(H,5,6)/t21-,23-,24?;/m0./s1.

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

3-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]pentan-2-one;oxalic acid has a molecular weight of 506.00 g/mol, XLogP of 3.81, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]pentan-2-one;oxalic acid is sourced from PubChem (CID 18658913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).