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

C25H24ClNO4 — CID 24949262

IUPAC3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIInChI=1S/C25H24ClNO4/c26-20-5-1-3-17(11-20)24(28)15-27-21-9-7-16-8-10-23(14-19(16)12-21)31-22-6-2-4-18(13-22)25(29)30/h1-6,8,10-11,13-14,21,24,27-28H,7,9,12,15H2,(H,29,30)/t21-,24-/m0/s1
InChIKeyTUVSIMUHFGGVNU-URXFXBBRSA-N
MW437.92 g/mol
LogP5.01
Rot. Bonds7

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

3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid (PubChem CID 24949262) has the molecular formula C25H24ClNO4 and a molecular weight of 437.92 g/mol. Its IUPAC name is 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
PubChem CID24949262
Molecular FormulaC25H24ClNO4
Molecular Weight437.92 g/mol
Exact Mass437.14
IUPAC Name3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIInChI=1S/C25H24ClNO4/c26-20-5-1-3-17(11-20)24(28)15-27-21-9-7-16-8-10-23(14-19(16)12-21)31-22-6-2-4-18(13-22)25(29)30/h1-6,8,10-11,13-14,21,24,27-28H,7,9,12,15H2,(H,29,30)/t21-,24-/m0/s1
InChIKeyTUVSIMUHFGGVNU-URXFXBBRSA-N
XLogP5.01
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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]benzoic acid?
The IUPAC name of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid (CID 24949262) is 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic 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]benzoic acid?
The canonical SMILES for 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid is O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1.
What is the InChIKey of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
The InChIKey is TUVSIMUHFGGVNU-URXFXBBRSA-N. The full InChI is InChI=1S/C25H24ClNO4/c26-20-5-1-3-17(11-20)24(28)15-27-21-9-7-16-8-10-23(14-19(16)12-21)31-22-6-2-4-18(13-22)25(29)30/h1-6,8,10-11,13-14,21,24,27-28H,7,9,12,15H2,(H,29,30)/t21-,24-/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]benzoic acid?
3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid has a molecular weight of 437.92 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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]benzoic acid is sourced from PubChem (CID 24949262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).