ethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C28H37NO5 — CID 118179072

IUPACethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)CCCCN(CCc1ccccc1O)C1CCCc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C28H37NO5/c1-3-33-27(31)14-7-8-18-29(19-17-21-10-5-6-13-26(21)30)25-12-9-11-22-20-23(15-16-24(22)25)28(32)34-4-2/h5-6,10,13,15-16,20,25,30H,3-4,7-9,11-12,14,17-19H2,1-2H3
InChIKeyLBUXTNDSTRBAGX-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.22
Rot. Bonds12

About ethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

ethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 118179072) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is ethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID118179072
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Nameethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)CCCCN(CCc1ccccc1O)C1CCCc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C28H37NO5/c1-3-33-27(31)14-7-8-18-29(19-17-21-10-5-6-13-26(21)30)25-12-9-11-22-20-23(15-16-24(22)25)28(32)34-4-2/h5-6,10,13,15-16,20,25,30H,3-4,7-9,11-12,14,17-19H2,1-2H3
InChIKeyLBUXTNDSTRBAGX-UHFFFAOYSA-N
XLogP5.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 118179072) is ethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is CCOC(=O)CCCCN(CCc1ccccc1O)C1CCCc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is LBUXTNDSTRBAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5/c1-3-33-27(31)14-7-8-18-29(19-17-21-10-5-6-13-26(21)30)25-12-9-11-22-20-23(15-16-24(22)25)28(32)34-4-2/h5-6,10,13,15-16,20,25,30H,3-4,7-9,11-12,14,17-19H2,1-2H3.
What are the key properties of ethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
ethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 467.61 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 118179072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).