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

C26H26ClNO5 — CID 24949570

IUPAC5-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid
SMILESCOc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1C(=O)O
InChIInChI=1S/C26H26ClNO5/c1-32-25-11-10-22(14-23(25)26(30)31)33-21-9-5-16-4-8-20(12-18(16)13-21)28-15-24(29)17-2-6-19(27)7-3-17/h2-3,5-7,9-11,13-14,20,24,28-29H,4,8,12,15H2,1H3,(H,30,31)/t20-,24-/m0/s1
InChIKeyQGMDIZKABCYUIG-RDPSFJRHSA-N
MW467.95 g/mol
LogP5.02
Rot. Bonds8

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

5-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid (PubChem CID 24949570) has the molecular formula C26H26ClNO5 and a molecular weight of 467.95 g/mol. Its IUPAC name is 5-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid
PubChem CID24949570
Molecular FormulaC26H26ClNO5
Molecular Weight467.95 g/mol
Exact Mass467.15
IUPAC Name5-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid
SMILESCOc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1C(=O)O
InChIInChI=1S/C26H26ClNO5/c1-32-25-11-10-22(14-23(25)26(30)31)33-21-9-5-16-4-8-20(12-18(16)13-21)28-15-24(29)17-2-6-19(27)7-3-17/h2-3,5-7,9-11,13-14,20,24,28-29H,4,8,12,15H2,1H3,(H,30,31)/t20-,24-/m0/s1
InChIKeyQGMDIZKABCYUIG-RDPSFJRHSA-N
XLogP5.02
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid?
The IUPAC name of 5-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid (CID 24949570) is 5-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid is COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1C(=O)O.
What is the InChIKey of 5-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid?
The InChIKey is QGMDIZKABCYUIG-RDPSFJRHSA-N. The full InChI is InChI=1S/C26H26ClNO5/c1-32-25-11-10-22(14-23(25)26(30)31)33-21-9-5-16-4-8-20(12-18(16)13-21)28-15-24(29)17-2-6-19(27)7-3-17/h2-3,5-7,9-11,13-14,20,24,28-29H,4,8,12,15H2,1H3,(H,30,31)/t20-,24-/m0/s1.
What are the key properties of 5-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid?
5-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid has a molecular weight of 467.95 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid is sourced from PubChem (CID 24949570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).