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

C26H26ClNO5 — CID 24950059

IUPAC3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-methoxybenzoic acid
SMILESCOc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIInChI=1S/C26H26ClNO5/c1-32-23-12-19(26(30)31)13-24(14-23)33-22-8-6-16-5-7-21(10-18(16)11-22)28-15-25(29)17-3-2-4-20(27)9-17/h2-4,6,8-9,11-14,21,25,28-29H,5,7,10,15H2,1H3,(H,30,31)/t21-,25-/m0/s1
InChIKeyHELINHYFLXXSFF-OFVILXPXSA-N
MW467.95 g/mol
LogP5.02
Rot. Bonds8

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

3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-methoxybenzoic acid (PubChem CID 24950059) has the molecular formula C26H26ClNO5 and a molecular weight of 467.95 g/mol. Its IUPAC name is 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-methoxybenzoic acid
PubChem CID24950059
Molecular FormulaC26H26ClNO5
Molecular Weight467.95 g/mol
Exact Mass467.15
IUPAC Name3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-methoxybenzoic acid
SMILESCOc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIInChI=1S/C26H26ClNO5/c1-32-23-12-19(26(30)31)13-24(14-23)33-22-8-6-16-5-7-21(10-18(16)11-22)28-15-25(29)17-3-2-4-20(27)9-17/h2-4,6,8-9,11-14,21,25,28-29H,5,7,10,15H2,1H3,(H,30,31)/t21-,25-/m0/s1
InChIKeyHELINHYFLXXSFF-OFVILXPXSA-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 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-methoxybenzoic acid?
The IUPAC name of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-methoxybenzoic acid (CID 24950059) is 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-methoxybenzoic acid?
The canonical SMILES for 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-methoxybenzoic acid is COc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1.
What is the InChIKey of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-methoxybenzoic acid?
The InChIKey is HELINHYFLXXSFF-OFVILXPXSA-N. The full InChI is InChI=1S/C26H26ClNO5/c1-32-23-12-19(26(30)31)13-24(14-23)33-22-8-6-16-5-7-21(10-18(16)11-22)28-15-25(29)17-3-2-4-20(27)9-17/h2-4,6,8-9,11-14,21,25,28-29H,5,7,10,15H2,1H3,(H,30,31)/t21-,25-/m0/s1.
What are the key properties of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-methoxybenzoic acid?
3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-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 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-methoxybenzoic acid is sourced from PubChem (CID 24950059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).