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

C20H22ClNO4 — CID 69135433

IUPAC2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CC(NC[C@H](O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C20H22ClNO4/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)/t16?,18-/m0/s1
InChIKeyTVSUOUFQHLACHV-DAFXYXGESA-N
MW375.85 g/mol
LogP2.98
Rot. Bonds7

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

2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 69135433) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 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.

Molecular Properties

Compound Name2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID69135433
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CC(NC[C@H](O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C20H22ClNO4/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)/t16?,18-/m0/s1
InChIKeyTVSUOUFQHLACHV-DAFXYXGESA-N
XLogP2.98
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride
CID 69135432
2-[3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid
CID 24949260
2-[3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]phenoxy]acetic acid
CID 24949416
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
methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67746884
ethyl 7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 45264302
1-(3-chlorophenyl)-2-[(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethanol
CID 67832460
(1R)-2-[[(2S)-7-amino-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-(3-chlorophenyl)ethanol
CID 57124190
2-[[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 15718634
(1R)-2-[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-(3-chlorophenyl)ethanol;dihydrochloride
CID 67685662
5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride
CID 24950054
ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
CID 77336353

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?
The IUPAC name of 2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 69135433) is 2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
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?
The canonical SMILES for 2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is 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?
The InChIKey is TVSUOUFQHLACHV-DAFXYXGESA-N. The full InChI is InChI=1S/C20H22ClNO4/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)/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?
2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 375.85 g/mol, XLogP of 2.98, 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 is sourced from PubChem (CID 69135433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).