ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate

C24H30ClNO4 — CID 67685575

IUPACethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)CC(NC[C@H](O)c1cccc(Cl)c1)CCCC2
InChIInChI=1S/C24H30ClNO4/c1-2-29-24(28)16-30-22-11-10-17-6-3-4-9-21(13-19(17)14-22)26-15-23(27)18-7-5-8-20(25)12-18/h5,7-8,10-12,14,21,23,26-27H,2-4,6,9,13,15-16H2,1H3/t21?,23-/m0/s1
InChIKeyLXWQZKRISCFWAI-YANBTOMASA-N
MW431.96 g/mol
LogP4.24
Rot. Bonds8

About ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate

ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate (PubChem CID 67685575) has the molecular formula C24H30ClNO4 and a molecular weight of 431.96 g/mol. Its IUPAC name is ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate
PubChem CID67685575
Molecular FormulaC24H30ClNO4
Molecular Weight431.96 g/mol
Exact Mass431.19
IUPAC Nameethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)CC(NC[C@H](O)c1cccc(Cl)c1)CCCC2
InChIInChI=1S/C24H30ClNO4/c1-2-29-24(28)16-30-22-11-10-17-6-3-4-9-21(13-19(17)14-22)26-15-23(27)18-7-5-8-20(25)12-18/h5,7-8,10-12,14,21,23,26-27H,2-4,6,9,13,15-16H2,1H3/t21?,23-/m0/s1
InChIKeyLXWQZKRISCFWAI-YANBTOMASA-N
XLogP4.24
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate with MolForge

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Related Compounds

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-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
CID 77336353
methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67746884
1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride
CID 18658896
2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride
CID 69028181
diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid
CID 18658901
1-(3-chlorophenyl)-2-[(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethanol
CID 67832460
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-[[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-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67685970
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-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 159432574

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate?
The IUPAC name of 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) is ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate is CCOC(=O)COc1ccc2c(c1)CC(NC[C@H](O)c1cccc(Cl)c1)CCCC2.
What is the InChIKey of ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate?
The InChIKey is LXWQZKRISCFWAI-YANBTOMASA-N. The full InChI is InChI=1S/C24H30ClNO4/c1-2-29-24(28)16-30-22-11-10-17-6-3-4-9-21(13-19(17)14-22)26-15-23(27)18-7-5-8-20(25)12-18/h5,7-8,10-12,14,21,23,26-27H,2-4,6,9,13,15-16H2,1H3/t21?,23-/m0/s1.
What are the key properties of ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate?
ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate has a molecular weight of 431.96 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate is sourced from PubChem (CID 67685575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).