ethyl 2-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate

C24H30ClNO4 — CID 18658912

About ethyl 2-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate

ethyl 2-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate (PubChem CID 18658912) has the molecular formula C24H30ClNO4 and a molecular weight of 431.96 g/mol. Its IUPAC name is ethyl 2-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate
• PubChem CID: 18658912
• Molecular Formula: C24H30ClNO4
• Molecular Weight: 431.96 g/mol
• Exact Mass: 431.19
• IUPAC Name: ethyl 2-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate
• SMILES: CCOC(=O)C(C)Oc1cc2c(cc1NC[C@H](O)c1cccc(Cl)c1)CCCCC2
• InChI: InChI=1S/C24H30ClNO4/c1-3-29-24(28)16(2)30-23-14-18-9-6-4-5-8-17(18)13-21(23)26-15-22(27)19-10-7-11-20(25)12-19/h7,10-14,16,22,26-27H,3-6,8-9,15H2,1-2H3/t16?,22-/m0/s1
• InChIKey: NWXJLHCONCOYRF-XLDIYJRPSA-N
• XLogP: 5.08
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.96
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate?

The IUPAC name of ethyl 2-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate (CID 18658912) is ethyl 2-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate.

What is the SMILES notation for ethyl 2-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate?

The canonical SMILES for ethyl 2-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate is CCOC(=O)C(C)Oc1cc2c(cc1NC[C@H](O)c1cccc(Cl)c1)CCCCC2.

What is the InChIKey of ethyl 2-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate?

The InChIKey is NWXJLHCONCOYRF-XLDIYJRPSA-N. The full InChI is InChI=1S/C24H30ClNO4/c1-3-29-24(28)16(2)30-23-14-18-9-6-4-5-8-17(18)13-21(23)26-15-22(27)19-10-7-11-20(25)12-19/h7,10-14,16,22,26-27H,3-6,8-9,15H2,1-2H3/t16?,22-/m0/s1.

What are the key properties of ethyl 2-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate?

ethyl 2-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate has a molecular weight of 431.96 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate is sourced from PubChem (CID 18658912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).