2-[[1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride

C20H23Cl2NO4 — CID 68824102

IUPAC2-[[1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1ccc2c(c1NCC(O)c1cccc(Cl)c1)CCCC2
InChIInChI=1S/C20H22ClNO4.ClH/c21-15-6-3-5-14(10-15)17(23)11-22-20-16-7-2-1-4-13(16)8-9-18(20)26-12-19(24)25;/h3,5-6,8-10,17,22-23H,1-2,4,7,11-12H2,(H,24,25);1H
InChIKeyCMEABAKGOCWPCZ-UHFFFAOYSA-N
MW412.31 g/mol
LogP4.25
Rot. Bonds7

About 2-[[1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride

2-[[1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride (PubChem CID 68824102) has the molecular formula C20H23Cl2NO4 and a molecular weight of 412.31 g/mol. Its IUPAC name is 2-[[1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride
PubChem CID68824102
Molecular FormulaC20H23Cl2NO4
Molecular Weight412.31 g/mol
Exact Mass411.10
IUPAC Name2-[[1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1ccc2c(c1NCC(O)c1cccc(Cl)c1)CCCC2
InChIInChI=1S/C20H22ClNO4.ClH/c21-15-6-3-5-14(10-15)17(23)11-22-20-16-7-2-1-4-13(16)8-9-18(20)26-12-19(24)25;/h3,5-6,8-10,17,22-23H,1-2,4,7,11-12H2,(H,24,25);1H
InChIKeyCMEABAKGOCWPCZ-UHFFFAOYSA-N
XLogP4.25
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride?
The IUPAC name of 2-[[1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride (CID 68824102) is 2-[[1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[[1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride is Cl.O=C(O)COc1ccc2c(c1NCC(O)c1cccc(Cl)c1)CCCC2.
What is the InChIKey of 2-[[1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride?
The InChIKey is CMEABAKGOCWPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4.ClH/c21-15-6-3-5-14(10-15)17(23)11-22-20-16-7-2-1-4-13(16)8-9-18(20)26-12-19(24)25;/h3,5-6,8-10,17,22-23H,1-2,4,7,11-12H2,(H,24,25);1H.
What are the key properties of 2-[[1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride?
2-[[1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride has a molecular weight of 412.31 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride is sourced from PubChem (CID 68824102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).