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

C26H26ClNO5 — CID 24949885

IUPAC2-[4-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1
InChIInChI=1S/C26H26ClNO5/c27-20-3-1-2-18(12-20)25(29)15-28-21-6-4-17-5-7-24(14-19(17)13-21)33-23-10-8-22(9-11-23)32-16-26(30)31/h1-3,5,7-12,14,21,25,28-29H,4,6,13,15-16H2,(H,30,31)/t21-,25-/m0/s1
InChIKeyVYBUHQYVWDDFDD-OFVILXPXSA-N
MW467.95 g/mol
LogP4.78
Rot. Bonds9

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

2-[4-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid (PubChem CID 24949885) has the molecular formula C26H26ClNO5 and a molecular weight of 467.95 g/mol. Its IUPAC name is 2-[4-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid
PubChem CID24949885
Molecular FormulaC26H26ClNO5
Molecular Weight467.95 g/mol
Exact Mass467.15
IUPAC Name2-[4-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1
InChIInChI=1S/C26H26ClNO5/c27-20-3-1-2-18(12-20)25(29)15-28-21-6-4-17-5-7-24(14-19(17)13-21)33-23-10-8-22(9-11-23)32-16-26(30)31/h1-3,5,7-12,14,21,25,28-29H,4,6,13,15-16H2,(H,30,31)/t21-,25-/m0/s1
InChIKeyVYBUHQYVWDDFDD-OFVILXPXSA-N
XLogP4.78
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid (CID 24949885) is 2-[4-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid is O=C(O)COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1.
What is the InChIKey of 2-[4-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid?
The InChIKey is VYBUHQYVWDDFDD-OFVILXPXSA-N. The full InChI is InChI=1S/C26H26ClNO5/c27-20-3-1-2-18(12-20)25(29)15-28-21-6-4-17-5-7-24(14-19(17)13-21)33-23-10-8-22(9-11-23)32-16-26(30)31/h1-3,5,7-12,14,21,25,28-29H,4,6,13,15-16H2,(H,30,31)/t21-,25-/m0/s1.
What are the key properties of 2-[4-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid?
2-[4-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid has a molecular weight of 467.95 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid is sourced from PubChem (CID 24949885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).