2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride

C21H27Cl2NO5 — CID 69028181

About 2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride

2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride (PubChem CID 69028181) has the molecular formula C21H27Cl2NO5 and a molecular weight of 444.36 g/mol. Its IUPAC name is 2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride.

Molecular Properties

• Compound Name: 2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride
• PubChem CID: 69028181
• Molecular Formula: C21H27Cl2NO5
• Molecular Weight: 444.36 g/mol
• Exact Mass: 443.13
• IUPAC Name: 2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride
• SMILES: Cl.O.O=C(O)COc1ccc2c(c1)CC(NCC(O)c1cccc(Cl)c1)CCC2
• InChI: InChI=1S/C21H24ClNO4.ClH.H2O/c22-17-5-1-4-15(9-17)20(24)12-23-18-6-2-3-14-7-8-19(11-16(14)10-18)27-13-21(25)26;;/h1,4-5,7-9,11,18,20,23-24H,2-3,6,10,12-13H2,(H,25,26);1H;1H2
• InChIKey: ONRIZRMXHBYKKI-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 110.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.36
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride?

The IUPAC name of 2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride (CID 69028181) is 2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride.

What is the SMILES notation for 2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride?

The canonical SMILES for 2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride is Cl.O.O=C(O)COc1ccc2c(c1)CC(NCC(O)c1cccc(Cl)c1)CCC2.

What is the InChIKey of 2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride?

The InChIKey is ONRIZRMXHBYKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4.ClH.H2O/c22-17-5-1-4-15(9-17)20(24)12-23-18-6-2-3-14-7-8-19(11-16(14)10-18)27-13-21(25)26;;/h1,4-5,7-9,11,18,20,23-24H,2-3,6,10,12-13H2,(H,25,26);1H;1H2.

What are the key properties of 2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride?

2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride has a molecular weight of 444.36 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride is sourced from PubChem (CID 69028181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).