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

C25H24ClNO3 — CID 24950405

IUPAC3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIInChI=1S/C25H24ClNO3/c26-22-6-2-4-19(13-22)24(28)15-27-23-10-9-16-7-8-18(12-21(16)14-23)17-3-1-5-20(11-17)25(29)30/h1-8,11-13,23-24,27-28H,9-10,14-15H2,(H,29,30)/t23-,24-/m0/s1
InChIKeyICJSWPZZXISAKN-ZEQRLZLVSA-N
MW421.92 g/mol
LogP4.89
Rot. Bonds6

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

3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid (PubChem CID 24950405) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
PubChem CID24950405
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Name3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIInChI=1S/C25H24ClNO3/c26-22-6-2-4-19(13-22)24(28)15-27-23-10-9-16-7-8-18(12-21(16)14-23)17-3-1-5-20(11-17)25(29)30/h1-8,11-13,23-24,27-28H,9-10,14-15H2,(H,29,30)/t23-,24-/m0/s1
InChIKeyICJSWPZZXISAKN-ZEQRLZLVSA-N
XLogP4.89
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(R)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-isobutylbiphenyl-4-carboxylic acid
CID 10002049
4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-isobutyl-4-biphenylcarboxylic acid
CID 11224220
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
CID 24822819
4-((S)-7-((R)-2-(4-chlorophenyl)-2-hydroxyethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid
CID 24949720
4-((7S)-7-{[(2R)-2-Hydroxy-2-(4-methylphenyl)ethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)benzoic Acid
CID 24950562
4-((7S)-7-{[(2R)-2-(4-Chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)-2-fluorobenzoic Acid
CID 24950570
4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
CID 24895265
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
CID 24895789
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid
CID 10092953
N-(2-(2-Chloro-4-carbomethoxyphenyl)-1-methylethyl)-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501357
4''-{2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-ethyl}-biphenyl-4-carboxylic acid
CID 24822310
3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid
CID 24822313

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]benzoic acid?
The IUPAC name of 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid (CID 24950405) is 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]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]benzoic acid?
The canonical SMILES for 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc3c(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]benzoic acid?
The InChIKey is ICJSWPZZXISAKN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H24ClNO3/c26-22-6-2-4-19(13-22)24(28)15-27-23-10-9-16-7-8-18(12-21(16)14-23)17-3-1-5-20(11-17)25(29)30/h1-8,11-13,23-24,27-28H,9-10,14-15H2,(H,29,30)/t23-,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]benzoic acid?
3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid has a molecular weight of 421.92 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 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]benzoic acid is sourced from PubChem (CID 24950405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).