ethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate

C23H28ClNO5 — CID 67686186

IUPACethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)CC(NC[C@@H](O)c1ccc(OC)c(Cl)c1)CC2
InChIInChI=1S/C23H28ClNO5/c1-3-29-23(27)14-30-19-8-5-15-4-7-18(10-17(15)11-19)25-13-21(26)16-6-9-22(28-2)20(24)12-16/h5-6,8-9,11-12,18,21,25-26H,3-4,7,10,13-14H2,1-2H3/t18?,21-/m1/s1
InChIKeyMLSUMTWUVPOWBA-BDPMCISCSA-N
MW433.93 g/mol
LogP3.47
Rot. Bonds9

About ethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate

ethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate (PubChem CID 67686186) has the molecular formula C23H28ClNO5 and a molecular weight of 433.93 g/mol. Its IUPAC name is ethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
PubChem CID67686186
Molecular FormulaC23H28ClNO5
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Nameethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)CC(NC[C@@H](O)c1ccc(OC)c(Cl)c1)CC2
InChIInChI=1S/C23H28ClNO5/c1-3-29-23(27)14-30-19-8-5-15-4-7-18(10-17(15)11-19)25-13-21(26)16-6-9-22(28-2)20(24)12-16/h5-6,8-9,11-12,18,21,25-26H,3-4,7,10,13-14H2,1-2H3/t18?,21-/m1/s1
InChIKeyMLSUMTWUVPOWBA-BDPMCISCSA-N
XLogP3.47
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[7-[[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67686455
ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67686159
ethyl 2-[[7-[[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67686378
ethyl 2-[[(7S)-7-[[(2S)-2-(2,1,3-benzoxadiazol-5-yl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67685524
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-[[(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-[[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
methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67746884
2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 67686196
ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid
CID 67685769
ethyl 2-[[(7S)-7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 57233510

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate (CID 67686186) is ethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate is CCOC(=O)COc1ccc2c(c1)CC(NC[C@@H](O)c1ccc(OC)c(Cl)c1)CC2.
What is the InChIKey of ethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
The InChIKey is MLSUMTWUVPOWBA-BDPMCISCSA-N. The full InChI is InChI=1S/C23H28ClNO5/c1-3-29-23(27)14-30-19-8-5-15-4-7-18(10-17(15)11-19)25-13-21(26)16-6-9-22(28-2)20(24)12-16/h5-6,8-9,11-12,18,21,25-26H,3-4,7,10,13-14H2,1-2H3/t18?,21-/m1/s1.
What are the key properties of ethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
ethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate has a molecular weight of 433.93 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate is sourced from PubChem (CID 67686186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).