ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate

C23H28ClNO4 — CID 77336353

IUPACethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)CCC(NCC(O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C23H28ClNO4/c1-2-28-23(27)15-29-21-11-8-16-6-9-20(10-7-17(16)13-21)25-14-22(26)18-4-3-5-19(24)12-18/h3-5,8,11-13,20,22,25-26H,2,6-7,9-10,14-15H2,1H3
InChIKeyDRWWHBUMUBMYKK-UHFFFAOYSA-N
MW417.93 g/mol
LogP3.85
Rot. Bonds8

About ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate

ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate (PubChem CID 77336353) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
PubChem CID77336353
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Nameethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)CCC(NCC(O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C23H28ClNO4/c1-2-28-23(27)15-29-21-11-8-16-6-9-20(10-7-17(16)13-21)25-14-22(26)18-4-3-5-19(24)12-18/h3-5,8,11-13,20,22,25-26H,2,6-7,9-10,14-15H2,1H3
InChIKeyDRWWHBUMUBMYKK-UHFFFAOYSA-N
XLogP3.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
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-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 159432574
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-[[7-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67686186
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
2-[3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid
CID 24949260
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-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate (CID 77336353) is ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate is CCOC(=O)COc1ccc2c(c1)CCC(NCC(O)c1cccc(Cl)c1)CC2.
What is the InChIKey of ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate?
The InChIKey is DRWWHBUMUBMYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-2-28-23(27)15-29-21-11-8-16-6-9-20(10-7-17(16)13-21)25-14-22(26)18-4-3-5-19(24)12-18/h3-5,8,11-13,20,22,25-26H,2,6-7,9-10,14-15H2,1H3.
What are the key properties of ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate?
ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate has a molecular weight of 417.93 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate is sourced from PubChem (CID 77336353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).