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

C24H28ClNO3 — CID 54414859

IUPACethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2c(c1)CC(CNCC(O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C24H28ClNO3/c1-2-29-24(28)11-8-17-6-9-19-10-7-18(13-21(19)12-17)15-26-16-23(27)20-4-3-5-22(25)14-20/h3-6,8-9,11-12,14,18,23,26-27H,2,7,10,13,15-16H2,1H3
InChIKeyVWROTIFHEBXSFU-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.34
Rot. Bonds8

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

ethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 54414859) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is ethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
PubChem CID54414859
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Nameethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2c(c1)CC(CNCC(O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C24H28ClNO3/c1-2-29-24(28)11-8-17-6-9-19-10-7-18(13-21(19)12-17)15-26-16-23(27)20-4-3-5-22(25)14-20/h3-6,8-9,11-12,14,18,23,26-27H,2,7,10,13,15-16H2,1H3
InChIKeyVWROTIFHEBXSFU-UHFFFAOYSA-N
XLogP4.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate 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 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride
CID 67781787
ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate
CID 19386066
ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride
CID 19386065
1-(3-chlorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)ethanol
CID 15718633
2-[[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 15718634
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 3-[(7S)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride
CID 67782323
ethyl 7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 45264302
ethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 159432574
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-[[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-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylpropanoate;hydrochloride
CID 67822773

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate (CID 54414859) is ethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate is CCOC(=O)C=Cc1ccc2c(c1)CC(CNCC(O)c1cccc(Cl)c1)CC2.
What is the InChIKey of ethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The InChIKey is VWROTIFHEBXSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO3/c1-2-29-24(28)11-8-17-6-9-19-10-7-18(13-21(19)12-17)15-26-16-23(27)20-4-3-5-22(25)14-20/h3-6,8-9,11-12,14,18,23,26-27H,2,7,10,13,15-16H2,1H3.
What are the key properties of ethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
ethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 413.95 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 54414859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).