2-phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C26H29NO5 — CID 2872734

IUPAC2-phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C26H29NO5/c1-16-10-11-21(32-16)24-22(25(29)31-13-12-30-18-8-6-5-7-9-18)17(2)27-19-14-26(3,4)15-20(28)23(19)24/h5-11,24,27H,12-15H2,1-4H3
InChIKeyQNYIQBVKFPZQFX-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.81
Rot. Bonds6

About 2-phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

2-phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2872734) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2872734
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name2-phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C26H29NO5/c1-16-10-11-21(32-16)24-22(25(29)31-13-12-30-18-8-6-5-7-9-18)17(2)27-19-14-26(3,4)15-20(28)23(19)24/h5-11,24,27H,12-15H2,1-4H3
InChIKeyQNYIQBVKFPZQFX-UHFFFAOYSA-N
XLogP4.81
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.81
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 2-phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2872734) is 2-phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 2-phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is QNYIQBVKFPZQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c1-16-10-11-21(32-16)24-22(25(29)31-13-12-30-18-8-6-5-7-9-18)17(2)27-19-14-26(3,4)15-20(28)23(19)24/h5-11,24,27H,12-15H2,1-4H3.
What are the key properties of 2-phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
2-phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2872734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).