ethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate

C22H26ClNO4 — CID 68834407

IUPACethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)CC(N[C@@H](O)Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-16-6-8-19(12-17(16)13-20)24-21(25)11-15-4-3-5-18(23)10-15/h3-5,7,9-10,13,19,21,24-25H,2,6,8,11-12,14H2,1H3/t19?,21-/m0/s1
InChIKeyGPWGAVKPVNWKPN-QWAKEFERSA-N
MW403.91 g/mol
LogP3.29
Rot. Bonds8

About ethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate

ethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate (PubChem CID 68834407) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is ethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
PubChem CID68834407
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Nameethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)CC(N[C@@H](O)Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-16-6-8-19(12-17(16)13-20)24-21(25)11-15-4-3-5-18(23)10-15/h3-5,7,9-10,13,19,21,24-25H,2,6,8,11-12,14H2,1H3/t19?,21-/m0/s1
InChIKeyGPWGAVKPVNWKPN-QWAKEFERSA-N
XLogP3.29
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
CID 77336353
ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate
CID 67685575
ethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;hydrate;hydrochloride
CID 140564576
ethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 159432574
ethyl 2-[[(7S)-7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 57233510
ethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67685653
ethyl 2-[[7-[[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67686455
methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67746884
ethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
CID 11314618
ethyl 2-[[7-(2-hydroxyethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 23191781
ethyl 2-[[(7S)-7-[[(2R)-2-(3-chloro-2,4,5,6-tetradeuteriophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 25241231
ethyl 2-[[7-[[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67686378

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate (CID 68834407) is ethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate is CCOC(=O)COc1ccc2c(c1)CC(N[C@@H](O)Cc1cccc(Cl)c1)CC2.
What is the InChIKey of ethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
The InChIKey is GPWGAVKPVNWKPN-QWAKEFERSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-16-6-8-19(12-17(16)13-20)24-21(25)11-15-4-3-5-18(23)10-15/h3-5,7,9-10,13,19,21,24-25H,2,6,8,11-12,14H2,1H3/t19?,21-/m0/s1.
What are the key properties of ethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
ethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate has a molecular weight of 403.91 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate is sourced from PubChem (CID 68834407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).