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

C26H26ClNO4 — CID 24950055

IUPAC5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1C(=O)O
InChIInChI=1S/C26H26ClNO4/c1-16-5-9-23(14-24(16)26(30)31)32-22-10-7-17-6-8-21(12-19(17)13-22)28-15-25(29)18-3-2-4-20(27)11-18/h2-5,7,9-11,13-14,21,25,28-29H,6,8,12,15H2,1H3,(H,30,31)/t21-,25-/m0/s1
InChIKeyRFYGTPHLVAOIDY-OFVILXPXSA-N
MW451.95 g/mol
LogP5.32
Rot. Bonds7

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

5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 24950055) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid
PubChem CID24950055
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1C(=O)O
InChIInChI=1S/C26H26ClNO4/c1-16-5-9-23(14-24(16)26(30)31)32-22-10-7-17-6-8-21(12-19(17)13-22)28-15-25(29)18-3-2-4-20(27)11-18/h2-5,7,9-11,13-14,21,25,28-29H,6,8,12,15H2,1H3,(H,30,31)/t21-,25-/m0/s1
InChIKeyRFYGTPHLVAOIDY-OFVILXPXSA-N
XLogP5.32
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid (CID 24950055) is 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1C(=O)O.
What is the InChIKey of 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is RFYGTPHLVAOIDY-OFVILXPXSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-16-5-9-23(14-24(16)26(30)31)32-22-10-7-17-6-8-21(12-19(17)13-22)28-15-25(29)18-3-2-4-20(27)11-18/h2-5,7,9-11,13-14,21,25,28-29H,6,8,12,15H2,1H3,(H,30,31)/t21-,25-/m0/s1.
What are the key properties of 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid?
5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 451.95 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 24950055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).