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

C25H23Cl2NO4 — CID 24950057

IUPAC2-chloro-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
SMILESO=C(O)c1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)ccc1Cl
InChIInChI=1S/C25H23Cl2NO4/c26-18-3-1-2-16(10-18)24(29)14-28-19-6-4-15-5-7-20(12-17(15)11-19)32-21-8-9-23(27)22(13-21)25(30)31/h1-3,5,7-10,12-13,19,24,28-29H,4,6,11,14H2,(H,30,31)/t19-,24-/m0/s1
InChIKeyBLAWJFJGVBTSJF-CYFREDJKSA-N
MW472.37 g/mol
LogP5.66
Rot. Bonds7

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

2-chloro-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid (PubChem CID 24950057) has the molecular formula C25H23Cl2NO4 and a molecular weight of 472.37 g/mol. Its IUPAC name is 2-chloro-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
PubChem CID24950057
Molecular FormulaC25H23Cl2NO4
Molecular Weight472.37 g/mol
Exact Mass471.10
IUPAC Name2-chloro-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
SMILESO=C(O)c1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)ccc1Cl
InChIInChI=1S/C25H23Cl2NO4/c26-18-3-1-2-16(10-18)24(29)14-28-19-6-4-15-5-7-20(12-17(15)11-19)32-21-8-9-23(27)22(13-21)25(30)31/h1-3,5,7-10,12-13,19,24,28-29H,4,6,11,14H2,(H,30,31)/t19-,24-/m0/s1
InChIKeyBLAWJFJGVBTSJF-CYFREDJKSA-N
XLogP5.66
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
The IUPAC name of 2-chloro-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid (CID 24950057) is 2-chloro-5-[[(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 2-chloro-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
The canonical SMILES for 2-chloro-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid is O=C(O)c1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)ccc1Cl.
What is the InChIKey of 2-chloro-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
The InChIKey is BLAWJFJGVBTSJF-CYFREDJKSA-N. The full InChI is InChI=1S/C25H23Cl2NO4/c26-18-3-1-2-16(10-18)24(29)14-28-19-6-4-15-5-7-20(12-17(15)11-19)32-21-8-9-23(27)22(13-21)25(30)31/h1-3,5,7-10,12-13,19,24,28-29H,4,6,11,14H2,(H,30,31)/t19-,24-/m0/s1.
What are the key properties of 2-chloro-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
2-chloro-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid has a molecular weight of 472.37 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid is sourced from PubChem (CID 24950057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).