ethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate

C18H27NO4 — CID 175824134

IUPACethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCCCCCC1C(C(=O)OCC)Nc2ccc(OC)cc2C1O
InChIInChI=1S/C18H27NO4/c1-4-6-7-8-13-16(18(21)23-5-2)19-15-10-9-12(22-3)11-14(15)17(13)20/h9-11,13,16-17,19-20H,4-8H2,1-3H3
InChIKeyLLCSANCAJVZXEZ-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.28
Rot. Bonds7

About ethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate

ethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate (PubChem CID 175824134) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
PubChem CID175824134
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nameethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCCCCCC1C(C(=O)OCC)Nc2ccc(OC)cc2C1O
InChIInChI=1S/C18H27NO4/c1-4-6-7-8-13-16(18(21)23-5-2)19-15-10-9-12(22-3)11-14(15)17(13)20/h9-11,13,16-17,19-20H,4-8H2,1-3H3
InChIKeyLLCSANCAJVZXEZ-UHFFFAOYSA-N
XLogP3.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The IUPAC name of ethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate (CID 175824134) is ethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate is CCCCCC1C(C(=O)OCC)Nc2ccc(OC)cc2C1O.
What is the InChIKey of ethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The InChIKey is LLCSANCAJVZXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-6-7-8-13-16(18(21)23-5-2)19-15-10-9-12(22-3)11-14(15)17(13)20/h9-11,13,16-17,19-20H,4-8H2,1-3H3.
What are the key properties of ethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate?
ethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 175824134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).