ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride

C23H27Cl2NO3 — CID 67781787

IUPACethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride
SMILESCCOC(=O)C=Cc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2.Cl
InChIInChI=1S/C23H26ClNO3.ClH/c1-2-28-23(27)11-7-16-6-8-17-9-10-21(14-19(17)12-16)25-15-22(26)18-4-3-5-20(24)13-18;/h3-8,11-13,21-22,25-26H,2,9-10,14-15H2,1H3;1H/t21-,22-;/m0./s1
InChIKeyWRMBPPBTOBZPPR-VROPFNGYSA-N
MW436.38 g/mol
LogP4.52
Rot. Bonds7

About ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride

ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride (PubChem CID 67781787) has the molecular formula C23H27Cl2NO3 and a molecular weight of 436.38 g/mol. Its IUPAC name is ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride
PubChem CID67781787
Molecular FormulaC23H27Cl2NO3
Molecular Weight436.38 g/mol
Exact Mass435.14
IUPAC Nameethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride
SMILESCCOC(=O)C=Cc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2.Cl
InChIInChI=1S/C23H26ClNO3.ClH/c1-2-28-23(27)11-7-16-6-8-17-9-10-21(14-19(17)12-16)25-15-22(26)18-4-3-5-20(24)13-18;/h3-8,11-13,21-22,25-26H,2,9-10,14-15H2,1H3;1H/t21-,22-;/m0./s1
InChIKeyWRMBPPBTOBZPPR-VROPFNGYSA-N
XLogP4.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 54414859
ethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 57321067
ethyl 7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 45264302
3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid
CID 67685474
ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylpropanoate;hydrochloride
CID 67822773
1-(3-chlorophenyl)-2-[(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethanol
CID 67832460
(1R)-2-[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-(3-chlorophenyl)ethanol;dihydrochloride
CID 67685662
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
(1R)-2-[[(2S)-7-amino-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-(3-chlorophenyl)ethanol
CID 57124190
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
5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride
CID 24950054

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride?
The IUPAC name of ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride (CID 67781787) is ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride.
What is the SMILES notation for ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride?
The canonical SMILES for ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride is CCOC(=O)C=Cc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2.Cl.
What is the InChIKey of ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride?
The InChIKey is WRMBPPBTOBZPPR-VROPFNGYSA-N. The full InChI is InChI=1S/C23H26ClNO3.ClH/c1-2-28-23(27)11-7-16-6-8-17-9-10-21(14-19(17)12-16)25-15-22(26)18-4-3-5-20(24)13-18;/h3-8,11-13,21-22,25-26H,2,9-10,14-15H2,1H3;1H/t21-,22-;/m0./s1.
What are the key properties of ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride?
ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride has a molecular weight of 436.38 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride is sourced from PubChem (CID 67781787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).