2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid

C20H22ClNO5 — CID 67686196

IUPAC2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)C[C@@H](NCC(O)c1ccc(O)c(Cl)c1)CC2
InChIInChI=1S/C20H22ClNO5/c21-17-9-13(3-6-18(17)23)19(24)10-22-15-4-1-12-2-5-16(8-14(12)7-15)27-11-20(25)26/h2-3,5-6,8-9,15,19,22-24H,1,4,7,10-11H2,(H,25,26)/t15-,19?/m0/s1
InChIKeyIWLVDZWTAFPOSE-FUKCDUGKSA-N
MW391.85 g/mol
LogP2.69
Rot. Bonds7

About 2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid

2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid (PubChem CID 67686196) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is 2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
PubChem CID67686196
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)C[C@@H](NCC(O)c1ccc(O)c(Cl)c1)CC2
InChIInChI=1S/C20H22ClNO5/c21-17-9-13(3-6-18(17)23)19(24)10-22-15-4-1-12-2-5-16(8-14(12)7-15)27-11-20(25)26/h2-3,5-6,8-9,15,19,22-24H,1,4,7,10-11H2,(H,25,26)/t15-,19?/m0/s1
InChIKeyIWLVDZWTAFPOSE-FUKCDUGKSA-N
XLogP2.69
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67686159
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-[[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
ethyl 2-[[7-[[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67686455
ethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67686186
2-[3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]phenoxy]acetic acid
CID 24949416
methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67746884
2-[[(7S)-7-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylacetamide
CID 15453437
2-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone
CID 70136211
ethyl 2-[[7-[[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67686378
2-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-morpholin-4-ylethanone
CID 70136733
4-[2-[(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol
CID 123453655

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid?
The IUPAC name of 2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid (CID 67686196) is 2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid is O=C(O)COc1ccc2c(c1)C[C@@H](NCC(O)c1ccc(O)c(Cl)c1)CC2.
What is the InChIKey of 2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid?
The InChIKey is IWLVDZWTAFPOSE-FUKCDUGKSA-N. The full InChI is InChI=1S/C20H22ClNO5/c21-17-9-13(3-6-18(17)23)19(24)10-22-15-4-1-12-2-5-16(8-14(12)7-15)27-11-20(25)26/h2-3,5-6,8-9,15,19,22-24H,1,4,7,10-11H2,(H,25,26)/t15-,19?/m0/s1.
What are the key properties of 2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid?
2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid has a molecular weight of 391.85 g/mol, XLogP of 2.69, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid is sourced from PubChem (CID 67686196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).