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

C20H23Cl2NO4 — CID 69135432

IUPAC2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1cccc2c1CC(NC[C@H](O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C20H22ClNO4.ClH/c21-15-5-1-4-14(9-15)18(23)11-22-16-8-7-13-3-2-6-19(17(13)10-16)26-12-20(24)25;/h1-6,9,16,18,22-23H,7-8,10-12H2,(H,24,25);1H/t16?,18-;/m0./s1
InChIKeyQNKLJVXVBQNARC-IXKLIVBYSA-N
MW412.31 g/mol
LogP3.41
Rot. Bonds7

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

2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride (PubChem CID 69135432) has the molecular formula C20H23Cl2NO4 and a molecular weight of 412.31 g/mol. Its IUPAC name is 2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride
PubChem CID69135432
Molecular FormulaC20H23Cl2NO4
Molecular Weight412.31 g/mol
Exact Mass411.10
IUPAC Name2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1cccc2c1CC(NC[C@H](O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C20H22ClNO4.ClH/c21-15-5-1-4-14(9-15)18(23)11-22-16-8-7-13-3-2-6-19(17(13)10-16)26-12-20(24)25;/h1-6,9,16,18,22-23H,7-8,10-12H2,(H,24,25);1H/t16?,18-;/m0./s1
InChIKeyQNKLJVXVBQNARC-IXKLIVBYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride?
The IUPAC name of 2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride (CID 69135432) is 2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride is Cl.O=C(O)COc1cccc2c1CC(NC[C@H](O)c1cccc(Cl)c1)CC2.
What is the InChIKey of 2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride?
The InChIKey is QNKLJVXVBQNARC-IXKLIVBYSA-N. The full InChI is InChI=1S/C20H22ClNO4.ClH/c21-15-5-1-4-14(9-15)18(23)11-22-16-8-7-13-3-2-6-19(17(13)10-16)26-12-20(24)25;/h1-6,9,16,18,22-23H,7-8,10-12H2,(H,24,25);1H/t16?,18-;/m0./s1.
What are the key properties of 2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride?
2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride has a molecular weight of 412.31 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride is sourced from PubChem (CID 69135432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).