4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid

C26H26ClNO4 — CID 24950716

IUPAC4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)O
InChIInChI=1S/C26H26ClNO4/c1-32-25-14-19(7-11-23(25)26(30)31)18-3-2-16-6-10-22(13-20(16)12-18)28-15-24(29)17-4-8-21(27)9-5-17/h2-5,7-9,11-12,14,22,24,28-29H,6,10,13,15H2,1H3,(H,30,31)/t22-,24-/m0/s1
InChIKeyKGGCGHBFJHUWOQ-UPVQGACJSA-N
MW451.95 g/mol
LogP4.89
Rot. Bonds7

About 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid

4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid (PubChem CID 24950716) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid
PubChem CID24950716
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)O
InChIInChI=1S/C26H26ClNO4/c1-32-25-14-19(7-11-23(25)26(30)31)18-3-2-16-6-10-22(13-20(16)12-18)28-15-24(29)17-4-8-21(27)9-5-17/h2-5,7-9,11-12,14,22,24,28-29H,6,10,13,15H2,1H3,(H,30,31)/t22-,24-/m0/s1
InChIKeyKGGCGHBFJHUWOQ-UPVQGACJSA-N
XLogP4.89
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid (CID 24950716) is 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid is COc1cc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)O.
What is the InChIKey of 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid?
The InChIKey is KGGCGHBFJHUWOQ-UPVQGACJSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-32-25-14-19(7-11-23(25)26(30)31)18-3-2-16-6-10-22(13-20(16)12-18)28-15-24(29)17-4-8-21(27)9-5-17/h2-5,7-9,11-12,14,22,24,28-29H,6,10,13,15H2,1H3,(H,30,31)/t22-,24-/m0/s1.
What are the key properties of 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid?
4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid has a molecular weight of 451.95 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 24950716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).